4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C10H3Cl2F6N3S — CID 22752111

IUPAC4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(Cl)c(-n2c(C(F)(F)F)n[nH]c2=S)c(Cl)c1
InChIInChI=1S/C10H3Cl2F6N3S/c11-4-1-3(9(13,14)15)2-5(12)6(4)21-7(10(16,17)18)19-20-8(21)22/h1-2H,(H,20,22)
InChIKeyJIVGWDGUPJPRFR-UHFFFAOYSA-N
MW382.12 g/mol
LogP5.27
Rot. Bonds1

About 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 22752111) has the molecular formula C10H3Cl2F6N3S and a molecular weight of 382.12 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID22752111
Molecular FormulaC10H3Cl2F6N3S
Molecular Weight382.12 g/mol
Exact Mass380.93
IUPAC Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(Cl)c(-n2c(C(F)(F)F)n[nH]c2=S)c(Cl)c1
InChIInChI=1S/C10H3Cl2F6N3S/c11-4-1-3(9(13,14)15)2-5(12)6(4)21-7(10(16,17)18)19-20-8(21)22/h1-2H,(H,20,22)
InChIKeyJIVGWDGUPJPRFR-UHFFFAOYSA-N
XLogP5.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.12
LogP ≤ 55.27
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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 22752111) is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(Cl)c(-n2c(C(F)(F)F)n[nH]c2=S)c(Cl)c1.
What is the InChIKey of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JIVGWDGUPJPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F6N3S/c11-4-1-3(9(13,14)15)2-5(12)6(4)21-7(10(16,17)18)19-20-8(21)22/h1-2H,(H,20,22).
What are the key properties of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.12 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22752111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).