2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid

C13H14N4O3 — CID 61261546

IUPAC2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C13H14N4O3/c1-13(2,12(19)20)14-11(18)10-8-17(16-15-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,18)(H,19,20)
InChIKeyIOBBRJNMICERLB-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.86
Rot. Bonds4

About 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid

2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid (PubChem CID 61261546) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
PubChem CID61261546
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C13H14N4O3/c1-13(2,12(19)20)14-11(18)10-8-17(16-15-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,18)(H,19,20)
InChIKeyIOBBRJNMICERLB-UHFFFAOYSA-N
XLogP0.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
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
N-cyano-1-phenyltriazole-4-carboxamide
CID 79194691
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
N'-(1-phenyltriazole-4-carbonyl)pyridine-2-carbohydrazide
CID 46407148
N-(2-methylbutan-2-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 39394633
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid (CID 61261546) is 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid is CC(C)(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid?
The InChIKey is IOBBRJNMICERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2,12(19)20)14-11(18)10-8-17(16-15-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid?
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61261546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).