3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione

C8H12F3N3S — CID 63227093

IUPAC3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-5(2)6-12-13-7(15)14(6)4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyIATNAAYANLBFLN-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.02
Rot. Bonds3

About 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione

3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63227093) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID63227093
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-5(2)6-12-13-7(15)14(6)4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyIATNAAYANLBFLN-UHFFFAOYSA-N
XLogP3.02
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (CID 63227093) is 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IATNAAYANLBFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-5(2)6-12-13-7(15)14(6)4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63227093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).