2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid

C16H13N3O3 — CID 54431136

IUPAC2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H13N3O3/c20-14(21)11-18-16(22)19(13-9-5-2-6-10-13)15(17-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,20,21)
InChIKeyWHOKSDBVWLOTBE-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.79
Rot. Bonds4

About 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid

2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 54431136) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid
PubChem CID54431136
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H13N3O3/c20-14(21)11-18-16(22)19(13-9-5-2-6-10-13)15(17-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,20,21)
InChIKeyWHOKSDBVWLOTBE-UHFFFAOYSA-N
XLogP1.79
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid (CID 54431136) is 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is WHOKSDBVWLOTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-14(21)11-18-16(22)19(13-9-5-2-6-10-13)15(17-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,20,21).
What are the key properties of 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid?
2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 295.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 54431136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).