2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid

C12H11N3O3 — CID 82202879

IUPAC2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
SMILESCC(=O)c1nnn(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C12H11N3O3/c1-8(16)11-12(9-5-3-2-4-6-9)15(14-13-11)7-10(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyKHWTWUZZMRLKRD-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.23
Rot. Bonds4

About 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid

2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid (PubChem CID 82202879) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
PubChem CID82202879
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
SMILESCC(=O)c1nnn(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C12H11N3O3/c1-8(16)11-12(9-5-3-2-4-6-9)15(14-13-11)7-10(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyKHWTWUZZMRLKRD-UHFFFAOYSA-N
XLogP1.23
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-(1-naphthalen-1-yl-5-phenyltriazol-4-yl)ethanone
CID 94939684
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid?
The IUPAC name of 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid (CID 82202879) is 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid is CC(=O)c1nnn(CC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid?
The InChIKey is KHWTWUZZMRLKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8(16)11-12(9-5-3-2-4-6-9)15(14-13-11)7-10(17)18/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid?
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid has a molecular weight of 245.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid is sourced from PubChem (CID 82202879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).