3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid

C14H16N4O3 — CID 119221375

IUPAC3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)NC(C)CC(=O)O)ccc1-n1cncn1
InChIInChI=1S/C14H16N4O3/c1-9-5-11(14(21)17-10(2)6-13(19)20)3-4-12(9)18-8-15-7-16-18/h3-5,7-8,10H,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAKOFFVGLDVYZBS-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.17
Rot. Bonds5

About 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid

3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid (PubChem CID 119221375) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
PubChem CID119221375
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)NC(C)CC(=O)O)ccc1-n1cncn1
InChIInChI=1S/C14H16N4O3/c1-9-5-11(14(21)17-10(2)6-13(19)20)3-4-12(9)18-8-15-7-16-18/h3-5,7-8,10H,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAKOFFVGLDVYZBS-UHFFFAOYSA-N
XLogP1.17
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 119176697
N-(2-amino-1-cyclohexylethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119592179
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71991149
3-methyl-N-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 136566196
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119173243
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
N-(4-ethoxy-2-methylphenyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 99817191

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid (CID 119221375) is 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid is Cc1cc(C(=O)NC(C)CC(=O)O)ccc1-n1cncn1.
What is the InChIKey of 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The InChIKey is AKOFFVGLDVYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-11(14(21)17-10(2)6-13(19)20)3-4-12(9)18-8-15-7-16-18/h3-5,7-8,10H,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119221375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).