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

C14H9ClFN3S — CID 676236

IUPAC3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C14H9ClFN3S/c15-10-3-1-2-9(8-10)13-17-18-14(20)19(13)12-6-4-11(16)5-7-12/h1-8H,(H,18,20)
InChIKeyLUYNRRWMVKSISV-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.39
Rot. Bonds2

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

3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 676236) has the molecular formula C14H9ClFN3S and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID676236
Molecular FormulaC14H9ClFN3S
Molecular Weight305.77 g/mol
Exact Mass305.02
IUPAC Name3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C14H9ClFN3S/c15-10-3-1-2-9(8-10)13-17-18-14(20)19(13)12-6-4-11(16)5-7-12/h1-8H,(H,18,20)
InChIKeyLUYNRRWMVKSISV-UHFFFAOYSA-N
XLogP4.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.39
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-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 676236) is 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LUYNRRWMVKSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3S/c15-10-3-1-2-9(8-10)13-17-18-14(20)19(13)12-6-4-11(16)5-7-12/h1-8H,(H,18,20).
What are the key properties of 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 305.77 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 676236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).