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

C12H8ClN3OS — CID 767265

IUPAC4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18)
InChIKeyXKDMKAVJZNXLMF-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.84
Rot. Bonds2

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

4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 767265) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID767265
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18)
InChIKeyXKDMKAVJZNXLMF-UHFFFAOYSA-N
XLogP3.84
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 767265) is 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XKDMKAVJZNXLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18).
What are the key properties of 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.74 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 767265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).