3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C7H10F3N3S — CID 54554046

IUPAC3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)CSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-4(2)3-14-6-11-5(12-13-6)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyXCGARNUVABWJGC-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.57
Rot. Bonds3

About 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 54554046) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID54554046
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)CSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-4(2)3-14-6-11-5(12-13-6)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyXCGARNUVABWJGC-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 339582
5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole
CID 2743588
3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 17024867
5-(butylsulfanyl)-3-methyl-1H-1,2,4-triazole
CID 20107112
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443783
3-(Propylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443784
3-(2,2-dimethylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53637789
3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54466918
3-heptafluoropropylsulfanyl-5-trifluoromethyl-1H-(1,2,4)-triazole
CID 86076326
5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole
CID 90886137
5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 130311229
5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1H-1,2,4-triazole
CID 130727631

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 54554046) is 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)CSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is XCGARNUVABWJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-4(2)3-14-6-11-5(12-13-6)7(8,9)10/h4H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 225.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 54554046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).