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

C14H12N4O3 — CID 79271201

IUPAC2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-15-18(16-12)11-6-4-3-5-7-11/h1,3-7,9H,8,10H2,(H,19,20)
InChIKeyHFFWLZAFBBXZPW-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.43
Rot. Bonds5

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

2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79271201) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79271201
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-15-18(16-12)11-6-4-3-5-7-11/h1,3-7,9H,8,10H2,(H,19,20)
InChIKeyHFFWLZAFBBXZPW-UHFFFAOYSA-N
XLogP0.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2-phenyl-N-prop-2-ynyltriazole-4-carboxamide
CID 115532708
2-[(2-phenyltriazole-4-carbonyl)-propan-2-ylamino]acetic acid
CID 60830670
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666
2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 103116999
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
CID 105100786
N-ethyl-N-(3-hydroxypropyl)-2-phenyltriazole-4-carboxamide
CID 115771807
1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
CID 105127556
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-phenyltriazole-4-carboxamide
CID 51072889
N-benzyl-N-(2-methoxyethyl)-2-phenyltriazole-4-carboxamide
CID 8891778
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide
CID 103758153
N-methyl-N-[(2-methylphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 18114006

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid (CID 79271201) is 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is HFFWLZAFBBXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-2-8-17(10-13(19)20)14(21)12-9-15-18(16-12)11-6-4-3-5-7-11/h1,3-7,9H,8,10H2,(H,19,20).
What are the key properties of 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 284.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).