4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole

C5H6F3N3S — CID 550302

IUPAC4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C5H6F3N3S/c1-11-3(5(6,7)8)9-10-4(11)12-2/h1-2H3
InChIKeyRKNRZDUBPDCHPD-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.56
Rot. Bonds1

About 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 550302) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID550302
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC Name4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C5H6F3N3S/c1-11-3(5(6,7)8)9-10-4(11)12-2/h1-2H3
InChIKeyRKNRZDUBPDCHPD-UHFFFAOYSA-N
XLogP1.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 550302) is 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is RKNRZDUBPDCHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-11-3(5(6,7)8)9-10-4(11)12-2/h1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 197.19 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 550302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).