2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid

C12H12N4O3 — CID 113291668

IUPAC2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cn2ccnn2)cc1C(=O)O
InChIInChI=1S/C12H12N4O3/c1-8-2-3-9(6-10(8)12(18)19)14-11(17)7-16-5-4-13-15-16/h2-6H,7H2,1H3,(H,14,17)(H,18,19)
InChIKeyNPINKQOEAYGFGR-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.92
Rot. Bonds4

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

2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 113291668) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
PubChem CID113291668
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cn2ccnn2)cc1C(=O)O
InChIInChI=1S/C12H12N4O3/c1-8-2-3-9(6-10(8)12(18)19)14-11(17)7-16-5-4-13-15-16/h2-6H,7H2,1H3,(H,14,17)(H,18,19)
InChIKeyNPINKQOEAYGFGR-UHFFFAOYSA-N
XLogP0.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
N-(4-hydroxy-3-methylphenyl)-2-(triazol-1-yl)acetamide
CID 113290212
N-(4-bromo-3-chlorophenyl)-2-(triazol-1-yl)acetamide
CID 103824714
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
N-[3-(methylaminomethyl)phenyl]-2-(triazol-1-yl)acetamide
CID 81481429
2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28790453
3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 115348267
5-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 79323581
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
2-methyl-5-(triazol-1-yl)benzoic acid
CID 84671343
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
N-(3,5-dichloro-4-hydroxyphenyl)-2-(triazol-1-yl)acetamide
CID 82885275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (CID 113291668) is 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is Cc1ccc(NC(=O)Cn2ccnn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is NPINKQOEAYGFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-2-3-9(6-10(8)12(18)19)14-11(17)7-16-5-4-13-15-16/h2-6H,7H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 113291668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).