1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one

C13H15N3O2 — CID 976083

IUPAC1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCn2cncn2)cc1
InChIInChI=1S/C13H15N3O2/c1-2-13(17)11-3-5-12(6-4-11)18-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOGRXULSPTWFFOV-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.95
Rot. Bonds6

About 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one

1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one (PubChem CID 976083) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one
PubChem CID976083
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCn2cncn2)cc1
InChIInChI=1S/C13H15N3O2/c1-2-13(17)11-3-5-12(6-4-11)18-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOGRXULSPTWFFOV-UHFFFAOYSA-N
XLogP1.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one (CID 976083) is 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCn2cncn2)cc1.
What is the InChIKey of 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one?
The InChIKey is OGRXULSPTWFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-13(17)11-3-5-12(6-4-11)18-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one?
1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one has a molecular weight of 245.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propan-1-one is sourced from PubChem (CID 976083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).