2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

C12H11ClN4O3S — CID 3163677

IUPAC2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nc(SCC(=O)Nc2ccc(C(=O)O)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H11ClN4O3S/c1-6-14-12(17-16-6)21-5-10(18)15-7-2-3-8(11(19)20)9(13)4-7/h2-4H,5H2,1H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyZXGVNWRKMBOVGC-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.20
Rot. Bonds5

About 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 3163677) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID3163677
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nc(SCC(=O)Nc2ccc(C(=O)O)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H11ClN4O3S/c1-6-14-12(17-16-6)21-5-10(18)15-7-2-3-8(11(19)20)9(13)4-7/h2-4H,5H2,1H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyZXGVNWRKMBOVGC-UHFFFAOYSA-N
XLogP2.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 61346085
N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
N-ethyl-3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42115923
N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357
4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 175088240
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 3163677) is 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1nc(SCC(=O)Nc2ccc(C(=O)O)c(Cl)c2)n[nH]1.
What is the InChIKey of 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is ZXGVNWRKMBOVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-6-14-12(17-16-6)21-5-10(18)15-7-2-3-8(11(19)20)9(13)4-7/h2-4H,5H2,1H3,(H,15,18)(H,19,20)(H,14,16,17).
What are the key properties of 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 326.77 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3163677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).