3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid

C13H14N4O3 — CID 43360787

IUPAC3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H14N4O3/c1-9(7-12(18)19)14-13(20)11-8-17(16-15-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyBPWOXPMWEJJOBV-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.86
Rot. Bonds5

About 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid

3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid (PubChem CID 43360787) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
PubChem CID43360787
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H14N4O3/c1-9(7-12(18)19)14-13(20)11-8-17(16-15-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyBPWOXPMWEJJOBV-UHFFFAOYSA-N
XLogP0.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
CID 104981237
N-(2-amino-2-oxo-1-phenylethyl)-1-phenyltriazole-4-carboxamide
CID 56811941
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
CID 95086934
N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 56914942
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267
N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
CID 109380676
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
CID 119188574
(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97233528

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid (CID 43360787) is 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid?
The InChIKey is BPWOXPMWEJJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9(7-12(18)19)14-13(20)11-8-17(16-15-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid?
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43360787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).