4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one

C12H15N3O — CID 84593170

IUPAC4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one
SMILESCc1ccc(CCn2ncn(C)c2=O)cc1
InChIInChI=1S/C12H15N3O/c1-10-3-5-11(6-4-10)7-8-15-12(16)14(2)9-13-15/h3-6,9H,7-8H2,1-2H3
InChIKeyCIGZJDSXOXXGFJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.13
Rot. Bonds3

About 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one (PubChem CID 84593170) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one
PubChem CID84593170
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one
SMILESCc1ccc(CCn2ncn(C)c2=O)cc1
InChIInChI=1S/C12H15N3O/c1-10-3-5-11(6-4-10)7-8-15-12(16)14(2)9-13-15/h3-6,9H,7-8H2,1-2H3
InChIKeyCIGZJDSXOXXGFJ-UHFFFAOYSA-N
XLogP1.13
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[2-(4-methylphenyl)ethyl]-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 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one (CID 84593170) is 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one is Cc1ccc(CCn2ncn(C)c2=O)cc1.
What is the InChIKey of 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one?
The InChIKey is CIGZJDSXOXXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-10-3-5-11(6-4-10)7-8-15-12(16)14(2)9-13-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 84593170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).