4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C7H10F3N3S — CID 18935501

IUPAC4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-13-5(7(8,9)10)11-12-6(13)14/h2-4H2,1H3,(H,12,14)
InChIKeyUIKVVVZODNBFSP-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.76
Rot. Bonds3

About 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 18935501) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID18935501
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-13-5(7(8,9)10)11-12-6(13)14/h2-4H2,1H3,(H,12,14)
InChIKeyUIKVVVZODNBFSP-UHFFFAOYSA-N
XLogP2.76
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.76
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 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 18935501) is 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CCCCn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UIKVVVZODNBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-2-3-4-13-5(7(8,9)10)11-12-6(13)14/h2-4H2,1H3,(H,12,14).
What are the key properties of 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18935501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).