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

C6H8F3N3S — CID 130311229

IUPAC5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCSC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H8F3N3S/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyZKDHMVYIZDNEJH-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.25
Rot. Bonds2

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

5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 130311229) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID130311229
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCSC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H8F3N3S/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyZKDHMVYIZDNEJH-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole
CID 2743588
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
5-(difluoromethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
CID 61351269
5-(butylsulfanyl)-3-methyl-1H-1,2,4-triazole
CID 20107112
5-butyl-3-(difluoromethyl)-1H-1,2,4-triazole
CID 21899052
3-Methyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 43166770
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443783
3-(Propylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443784
3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54466918
3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54554046
5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 59370368

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 130311229) is 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is CSC(C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ZKDHMVYIZDNEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 211.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfanylethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 130311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).