4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione

C14H8ClF2N3S — CID 67481576

IUPAC4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2-c2ccccc2Cl)c(F)c1
InChIInChI=1S/C14H8ClF2N3S/c15-10-3-1-2-4-12(10)20-13(18-19-14(20)21)9-6-5-8(16)7-11(9)17/h1-7H,(H,19,21)
InChIKeyLJDWTJSIPSZCNO-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.53
Rot. Bonds2

About 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 67481576) has the molecular formula C14H8ClF2N3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID67481576
Molecular FormulaC14H8ClF2N3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2-c2ccccc2Cl)c(F)c1
InChIInChI=1S/C14H8ClF2N3S/c15-10-3-1-2-4-12(10)20-13(18-19-14(20)21)9-6-5-8(16)7-11(9)17/h1-7H,(H,19,21)
InChIKeyLJDWTJSIPSZCNO-UHFFFAOYSA-N
XLogP4.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.53
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-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione (CID 67481576) is 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2-c2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LJDWTJSIPSZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3S/c15-10-3-1-2-4-12(10)20-13(18-19-14(20)21)9-6-5-8(16)7-11(9)17/h1-7H,(H,19,21).
What are the key properties of 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(2,4-difluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).