2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid

C14H14N4O3 — CID 79263792

IUPAC2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H14N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-18(16-15-12)11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,19,20)
InChIKeyQMYASORBCUXJAW-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.98
Rot. Bonds6

About 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid

2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79263792) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79263792
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H14N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-18(16-15-12)11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,19,20)
InChIKeyQMYASORBCUXJAW-UHFFFAOYSA-N
XLogP0.98
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid
CID 119204799
2-[prop-2-enyl(quinoline-2-carbonyl)amino]acetic acid
CID 79265584
2-[(5-fluoropyridine-2-carbonyl)-prop-2-enylamino]acetic acid
CID 104638328
N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
CID 86929679
2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276875
N-cyclobutyl-N-(2-hydroxyethyl)-1-phenyltriazole-4-carboxamide
CID 102684340
N-(2-phenylethyl)-1-piperidin-4-yl-N-prop-2-enyltriazole-4-carboxamide
CID 119752331
N-benzyl-1-(3,4-dimethylphenyl)-N-ethyltriazole-4-carboxamide
CID 30850404
2-[1H-indole-2-carbonyl(prop-2-enyl)amino]acetic acid
CID 79262806

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid (CID 79263792) is 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is QMYASORBCUXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-18(16-15-12)11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,19,20).
What are the key properties of 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid?
2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).