3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid

C14H16N4O3 — CID 61007666

IUPAC3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H16N4O3/c1-2-17(9-8-13(19)20)14(21)12-10-15-18(16-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,19,20)
InChIKeyTWJFLGASZPQLPS-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.20
Rot. Bonds6

About 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid

3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid (PubChem CID 61007666) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
PubChem CID61007666
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H16N4O3/c1-2-17(9-8-13(19)20)14(21)12-10-15-18(16-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,19,20)
InChIKeyTWJFLGASZPQLPS-UHFFFAOYSA-N
XLogP1.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-(3-hydroxypropyl)-2-phenyltriazole-4-carboxamide
CID 115771807
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-phenyltriazole-4-carboxamide
CID 51072889
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-butyl-N-methyl-2-phenyltriazole-4-carboxamide
CID 110702374
2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271201
3-[ethyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119191202
N-benzyl-N-(2-methoxyethyl)-2-phenyltriazole-4-carboxamide
CID 8891778
2-[(2-phenyltriazole-4-carbonyl)-propan-2-ylamino]acetic acid
CID 60830670
3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207140
3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
CID 105112598
3-[ethyl(quinoxaline-2-carbonyl)amino]propanoic acid
CID 61007107
N-[(4-ethylphenyl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 99146934

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid (CID 61007666) is 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid?
The InChIKey is TWJFLGASZPQLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-17(9-8-13(19)20)14(21)12-10-15-18(16-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid?
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61007666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).