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

C7H10F3N3S — CID 29072643

IUPAC3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C7H10F3N3S/c1-4(2)5-11-12-6(14)13(5)3-7(8,9)10/h4H,3H2,1-2H3,(H,12,14)
InChIKeyPOSOMESPTQJIEW-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.63
Rot. Bonds2

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

3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 29072643) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID29072643
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C7H10F3N3S/c1-4(2)5-11-12-6(14)13(5)3-7(8,9)10/h4H,3H2,1-2H3,(H,12,14)
InChIKeyPOSOMESPTQJIEW-UHFFFAOYSA-N
XLogP2.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.63
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-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 29072643) is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is POSOMESPTQJIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-4(2)5-11-12-6(14)13(5)3-7(8,9)10/h4H,3H2,1-2H3,(H,12,14).
What are the key properties of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-propan-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.24 g/mol, XLogP of 2.63, 2 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-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29072643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).