3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C9H14F3N3S — CID 71863490

IUPAC3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCCC(C)Sc1nncn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-3-4-7(2)16-8-14-13-6-15(8)5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyFZPCRMKAPWKYJW-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.12
Rot. Bonds5

About 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 71863490) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID71863490
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCCC(C)Sc1nncn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-3-4-7(2)16-8-14-13-6-15(8)5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyFZPCRMKAPWKYJW-UHFFFAOYSA-N
XLogP3.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 71863490) is 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is CCCC(C)Sc1nncn1CC(F)(F)F.
What is the InChIKey of 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is FZPCRMKAPWKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-3-4-7(2)16-8-14-13-6-15(8)5-9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 253.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-ylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 71863490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).