3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole

C8H12F3N3S — CID 84588983

IUPAC3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
SMILESCCc1nnc(SC(C)C(F)(F)F)n1C
InChIInChI=1S/C8H12F3N3S/c1-4-6-12-13-7(14(6)3)15-5(2)8(9,10)11/h5H,4H2,1-3H3
InChIKeyUOWHFCNIXMUFID-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.42
Rot. Bonds3

About 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole

3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole (PubChem CID 84588983) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
PubChem CID84588983
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
SMILESCCc1nnc(SC(C)C(F)(F)F)n1C
InChIInChI=1S/C8H12F3N3S/c1-4-6-12-13-7(14(6)3)15-5(2)8(9,10)11/h5H,4H2,1-3H3
InChIKeyUOWHFCNIXMUFID-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole (CID 84588983) is 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole is CCc1nnc(SC(C)C(F)(F)F)n1C.
What is the InChIKey of 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The InChIKey is UOWHFCNIXMUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-4-6-12-13-7(14(6)3)15-5(2)8(9,10)11/h5H,4H2,1-3H3.
What are the key properties of 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole has a molecular weight of 239.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 84588983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).