2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one

C16H15N3O2 — CID 4297951

IUPAC2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c1-12-17-18(2)16(20)19(12)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyNQOOTWCURVJQJG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.67
Rot. Bonds3

About 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one

2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 4297951) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
PubChem CID4297951
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c1-12-17-18(2)16(20)19(12)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyNQOOTWCURVJQJG-UHFFFAOYSA-N
XLogP2.67
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-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 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one (CID 4297951) is 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is NQOOTWCURVJQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-17-18(2)16(20)19(12)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one?
2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 281.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 4297951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).