4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C11H10F3N3S — CID 6468140

IUPAC4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3S/c1-17-7-15-16-10(17)18-6-8-3-2-4-9(5-8)11(12,13)14/h2-5,7H,6H2,1H3
InChIKeyLSFZXCNOFFOIAL-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.13
Rot. Bonds3

About 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 6468140) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID6468140
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3S/c1-17-7-15-16-10(17)18-6-8-3-2-4-9(5-8)11(12,13)14/h2-5,7H,6H2,1H3
InChIKeyLSFZXCNOFFOIAL-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 6468140) is 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cn1cnnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is LSFZXCNOFFOIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-17-7-15-16-10(17)18-6-8-3-2-4-9(5-8)11(12,13)14/h2-5,7H,6H2,1H3.
What are the key properties of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 273.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 6468140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).