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

C4HF6N3S — CID 71422538

IUPAC3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1C(F)(F)F
InChIInChI=1S/C4HF6N3S/c5-3(6,7)1-11-12-2(14)13(1)4(8,9)10/h(H,12,14)
InChIKeyWCALFOXBMRLCME-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.44
Rot. Bonds

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

3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 71422538) has the molecular formula C4HF6N3S and a molecular weight of 237.13 g/mol. Its IUPAC name is 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID71422538
Molecular FormulaC4HF6N3S
Molecular Weight237.13 g/mol
Exact Mass236.98
IUPAC Name3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1C(F)(F)F
InChIInChI=1S/C4HF6N3S/c5-3(6,7)1-11-12-2(14)13(1)4(8,9)10/h(H,12,14)
InChIKeyWCALFOXBMRLCME-UHFFFAOYSA-N
XLogP2.44
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.44
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 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 71422538) is 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1n[nH]c(=S)n1C(F)(F)F.
What is the InChIKey of 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WCALFOXBMRLCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF6N3S/c5-3(6,7)1-11-12-2(14)13(1)4(8,9)10/h(H,12,14).
What are the key properties of 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.13 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71422538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).