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

C8H12F3N3S — CID 21395419

IUPAC4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-3-4-5-14-6(8(9,10)11)12-13-7(14)15-2/h3-5H2,1-2H3
InChIKeyZIDZHDOOCQUXLW-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.82
Rot. Bonds4

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

4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 21395419) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID21395419
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-3-4-5-14-6(8(9,10)11)12-13-7(14)15-2/h3-5H2,1-2H3
InChIKeyZIDZHDOOCQUXLW-UHFFFAOYSA-N
XLogP2.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 21395419) is 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is CCCCn1c(SC)nnc1C(F)(F)F.
What is the InChIKey of 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ZIDZHDOOCQUXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-3-4-5-14-6(8(9,10)11)12-13-7(14)15-2/h3-5H2,1-2H3.
What are the key properties of 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 239.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 21395419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).