1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone

C16H13N3O — CID 19835803

IUPAC1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H13N3O/c1-12(20)19-16(14-10-6-3-7-11-14)17-15(18-19)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyLOYINMXBROZVLT-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.27
Rot. Bonds2

About 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone

1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 19835803) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone
PubChem CID19835803
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H13N3O/c1-12(20)19-16(14-10-6-3-7-11-14)17-15(18-19)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyLOYINMXBROZVLT-UHFFFAOYSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
39080-35-8
CID 351015
1H-1,2,4-Triazole, 1-acetyl-3-(p-chlorophenyl)-5-methyl-
CID 3050487
Thiazolo(3,2-b)(1,2,4)triazol-6(5H)-one, 2-phenyl-5-(phenylmethylene)-, (5E)-
CID 5704241
Thiazolo[3,2-b][1,2,4]triazol-6-one, 5-benzylidene-2-phenyl-
CID 5939163
acs.jmedchem.1c00409_ST.356
CID 145960714
1-butyryl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 828558
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
1-acetyl-N-(4-fluorobenzyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 2973030

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone (CID 19835803) is 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone is CC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is LOYINMXBROZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-12(20)19-16(14-10-6-3-7-11-14)17-15(18-19)13-8-4-2-5-9-13/h2-11H,1H3.
What are the key properties of 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone?
1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 263.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diphenyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 19835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).