2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid

C18H14N6O3S — CID 122178132

IUPAC2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(CSc1n[nH]c(-c2ccccc2C(=O)O)n1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)
InChIKeyMWUOXWJZZXSQFY-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.78
Rot. Bonds6

About 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid

2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid (PubChem CID 122178132) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
PubChem CID122178132
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(CSc1n[nH]c(-c2ccccc2C(=O)O)n1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)
InChIKeyMWUOXWJZZXSQFY-UHFFFAOYSA-N
XLogP2.78
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid with MolForge

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Related Compounds

N-(1H-benzimidazol-2-yl)-2-(4-bromophenyl)sulfanylacetamide
CID 2644334
N-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 18108001
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 86917491
2-chloro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 55310864
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
N-(1H-benzimidazol-2-yl)-2-(2-hydroxyphenoxy)acetamide
CID 60629393
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 684403
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085565
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
2-[[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006327

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid (CID 122178132) is 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid is O=C(CSc1n[nH]c(-c2ccccc2C(=O)O)n1)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid?
The InChIKey is MWUOXWJZZXSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25).
What are the key properties of 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid?
2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid has a molecular weight of 394.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid is sourced from PubChem (CID 122178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).