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

C6H8F3N3S — CID 18931520

IUPAC4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C6H8F3N3S/c1-3-12-4(6(7,8)9)10-11-5(12)13-2/h3H2,1-2H3
InChIKeyWLBHJYWCTKJRBF-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.04
Rot. Bonds2

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

4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 18931520) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID18931520
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C6H8F3N3S/c1-3-12-4(6(7,8)9)10-11-5(12)13-2/h3H2,1-2H3
InChIKeyWLBHJYWCTKJRBF-UHFFFAOYSA-N
XLogP2.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 550302
4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
4-Methyl-3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868353
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
4-Tert-butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395389
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666
1,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997891
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
5-Methylsulfanyl-1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 69660785

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 18931520) is 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is CCn1c(SC)nnc1C(F)(F)F.
What is the InChIKey of 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is WLBHJYWCTKJRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-3-12-4(6(7,8)9)10-11-5(12)13-2/h3H2,1-2H3.
What are the key properties of 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 211.21 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 18931520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).