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

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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).