3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine

C22H17N3 — CID 6413477

IUPAC3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyMTECQOJMTXAEEX-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.18
Rot. Bonds3

About 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine

3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 6413477) has the molecular formula C22H17N3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine
PubChem CID6413477
Molecular FormulaC22H17N3
Molecular Weight323.40 g/mol
Exact Mass323.14
IUPAC Name3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyMTECQOJMTXAEEX-UHFFFAOYSA-N
XLogP5.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine 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 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine (CID 6413477) is 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine is Cc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is MTECQOJMTXAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine?
3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 323.40 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6413477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).