1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one

C13H15N3O — CID 666101

IUPAC1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
SMILESCCCC(C(=O)c1ccccc1)n1cncn1
InChIInChI=1S/C13H15N3O/c1-2-6-12(16-10-14-9-15-16)13(17)11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3
InChIKeyGIASLOOCOYGRGM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.50
Rot. Bonds5

About 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one

1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one (PubChem CID 666101) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
PubChem CID666101
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
SMILESCCCC(C(=O)c1ccccc1)n1cncn1
InChIInChI=1S/C13H15N3O/c1-2-6-12(16-10-14-9-15-16)13(17)11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3
InChIKeyGIASLOOCOYGRGM-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
N-phenyl-2-(1,2,4-triazol-1-yl)hexanamide
CID 13201024
1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655159
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
(3R)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 40573311
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655163
3-(1,2,4-triazol-1-yl)heptan-4-one
CID 144648811
2-imidazol-1-yl-1-phenyltetradecan-1-one
CID 71365660
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
CID 44514426
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one?
The IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one (CID 666101) is 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one.
What is the SMILES notation for 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one?
The canonical SMILES for 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one is CCCC(C(=O)c1ccccc1)n1cncn1.
What is the InChIKey of 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one?
The InChIKey is GIASLOOCOYGRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-6-12(16-10-14-9-15-16)13(17)11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3.
What are the key properties of 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one?
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one is sourced from PubChem (CID 666101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).