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

C11H8F3N3S — CID 3053026

IUPAC3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3S/c1-18-10-16-9(6-15-17-10)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3
InChIKeyOKFBBHMBTUDVCB-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.28
Rot. Bonds2

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

3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 3053026) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID3053026
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCSc1nncc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3S/c1-18-10-16-9(6-15-17-10)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3
InChIKeyOKFBBHMBTUDVCB-UHFFFAOYSA-N
XLogP3.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 3053026) is 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine is CSc1nncc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is OKFBBHMBTUDVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c1-18-10-16-9(6-15-17-10)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3.
What are the key properties of 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 271.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 3053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).