8017-4471 Screening compound: methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

8017-4471 Screening compound: methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
8017-4471 Screening compound: methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4471
methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8017-4471

Molecular Formula

C18H19N7O5S (C18 H19 N7 O5 S)

Compound Name

methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

IUPAC name

methyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamido]benzoate

SMILES

Cc(n1Cc(n2C)nnc2SCC(Nc(cc2)ccc2C(OC)=O)=O)ncc1[N+]([O-])=O

InChI

InChI=1S/C18H19N7O5S/c1-11-19-8-16(25(28)29)24(11)9-14-21-22-18(23(14)2)31-10-15(26)20-13-6-4-12(5-7-13)17(27)30-3/h4-8H,9-10H2,1-3H3,(H,20,26)

InChI Key

YJHSDQUOAQQWNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.46

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.208

Distribution Coefficient, logD

1.183

Water Solubility, LogSw

-2.36

Polar Surface Area

115.072

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

6.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

References: we are preparing a list of scientific research reports with 8017-4471 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4471
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8017-4471 available by request