3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid

C14H16N4O3 — CID 120536966

IUPAC3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1ncn(-c2ccccc2)n1)CC(=O)O
InChIInChI=1S/C14H16N4O3/c1-10(7-12(19)20)8-15-14(21)13-16-9-18(17-13)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,21)(H,19,20)
InChIKeyQJAPDWXTQKMZNG-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.11
Rot. Bonds6

About 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid

3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid (PubChem CID 120536966) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
PubChem CID120536966
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1ncn(-c2ccccc2)n1)CC(=O)O
InChIInChI=1S/C14H16N4O3/c1-10(7-12(19)20)8-15-14(21)13-16-9-18(17-13)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,21)(H,19,20)
InChIKeyQJAPDWXTQKMZNG-UHFFFAOYSA-N
XLogP1.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 139472699
4-benzamido-3-methylbutanoic acid
CID 81064617
1-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 136519436
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 120519981
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81064314
N-[2-(3-methylimidazol-4-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 75455855
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
CID 15944303
N-(2-morpholin-4-ylethyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692504
3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
CID 86782167
3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 84587793
N-cyclohexyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42880791
N-(4-acetylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 2984874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid (CID 120536966) is 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid is CC(CNC(=O)c1ncn(-c2ccccc2)n1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The InChIKey is QJAPDWXTQKMZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(7-12(19)20)8-15-14(21)13-16-9-18(17-13)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).