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

C12H13N5O3S — CID 126176124

IUPAC4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1N
InChIInChI=1S/C12H13N5O3S/c1-7-15-16-12(17(7)13)21-6-10(18)14-9-4-2-8(3-5-9)11(19)20/h2-5H,6,13H2,1H3,(H,14,18)(H,19,20)
InChIKeyRGYYLOVEZFQCAJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.73
Rot. Bonds5

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

4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 126176124) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID126176124
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1N
InChIInChI=1S/C12H13N5O3S/c1-7-15-16-12(17(7)13)21-6-10(18)14-9-4-2-8(3-5-9)11(19)20/h2-5H,6,13H2,1H3,(H,14,18)(H,19,20)
InChIKeyRGYYLOVEZFQCAJ-UHFFFAOYSA-N
XLogP0.73
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 671584
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7730946
N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17344870
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2603961
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 126176124) is 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1N.
What is the InChIKey of 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is RGYYLOVEZFQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-15-16-12(17(7)13)21-6-10(18)14-9-4-2-8(3-5-9)11(19)20/h2-5H,6,13H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 307.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126176124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).