1,2,4-Triazine, 5,6-bis(4-methylphenyl)-3-(methylthio)-

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Basic information

CAS: 63031-38-9
Standard SMILES: CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: YYOHQNLEWWGIMQ-UHFFFAOYSA-N
Molecular formula: C18H17N3S
Average molar mass: 307.4 g/mol
Monoisotopic mass: 307.11431873

Names & identifiers

Preferred name: 1,2,4-Triazine, 5,6-bis(4-methylphenyl)-3-(methylthio)-
IUPAC: 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine

Names & synonyms

BRN 08893925,6-Bis(p-tolyl)-3-(methylthio)-as-triazine63031-38-9DTXSID502123185-26-03-00387 (Beilstein Handbook Reference)as-Triazine, 5,6-di-(p-tolyl)-3-(methylthio)-1,2,4-Triazine, 5,6-bis(4-methylphenyl)-3-(methylthio)-RefChem:215031DTXCID501348091,2,4-Triazine, 5,6-bis(4-methylphenyl)-3-(methylthio)-(9CI)CHEMBL2425389SCHEMBL10812615

Show more names

1,2,4-Triazine, 5,6-bis(4-methylphenyl)-3-(methylthio)- (9CI)5,6-BIS(4-METHYLPHENYL)-3-(METHYLSULFANYL)-1,2,4-TRIAZINE

Database identifiers

CAS: 63031-38-9
PubChem CID: 3047201
DTXSID: DTXSID50212318
ChEMBL: CHEMBL2425389
Nikkaji: J91.008B

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 64 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 335

Related reactions

1 records

New reaction record

HRID 1113569As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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