5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine

C18H14F3N3S — CID 6415595

IUPAC5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
SMILESCc1ccc(CSc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)11-25-17-15(18(19,20)21)23-24-16(22-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyHASGMXVNQVRBRM-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.16
Rot. Bonds4

About 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine

5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine (PubChem CID 6415595) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
PubChem CID6415595
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
SMILESCc1ccc(CSc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)11-25-17-15(18(19,20)21)23-24-16(22-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyHASGMXVNQVRBRM-UHFFFAOYSA-N
XLogP5.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine (CID 6415595) is 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine is Cc1ccc(CSc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine?
The InChIKey is HASGMXVNQVRBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-12-7-9-13(10-8-12)11-25-17-15(18(19,20)21)23-24-16(22-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine?
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine has a molecular weight of 361.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine is sourced from PubChem (CID 6415595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).