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

C18H17N3S — CID 3047201

IUPAC5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H17N3S/c1-12-4-8-14(9-5-12)16-17(20-21-18(19-16)22-3)15-10-6-13(2)7-11-15/h4-11H,1-3H3
InChIKeyYYOHQNLEWWGIMQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.54
Rot. Bonds3

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

5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3047201) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3047201
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H17N3S/c1-12-4-8-14(9-5-12)16-17(20-21-18(19-16)22-3)15-10-6-13(2)7-11-15/h4-11H,1-3H3
InChIKeyYYOHQNLEWWGIMQ-UHFFFAOYSA-N
XLogP4.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3047201) is 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine is CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is YYOHQNLEWWGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-12-4-8-14(9-5-12)16-17(20-21-18(19-16)22-3)15-10-6-13(2)7-11-15/h4-11H,1-3H3.
What are the key properties of 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 307.42 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3047201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).