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

C11H8ClN5S — CID 4916096

IUPAC4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccn[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN5S/c12-7-1-3-8(4-2-7)17-10(15-16-11(17)18)9-5-6-13-14-9/h1-6H,(H,13,14)(H,16,18)
InChIKeyWAYDTJDRVWHBQL-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.97
Rot. Bonds2

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

4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4916096) has the molecular formula C11H8ClN5S and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4916096
Molecular FormulaC11H8ClN5S
Molecular Weight277.74 g/mol
Exact Mass277.02
IUPAC Name4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccn[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN5S/c12-7-1-3-8(4-2-7)17-10(15-16-11(17)18)9-5-6-13-14-9/h1-6H,(H,13,14)(H,16,18)
InChIKeyWAYDTJDRVWHBQL-UHFFFAOYSA-N
XLogP2.97
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 4916096) is 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccn[nH]2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WAYDTJDRVWHBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S/c12-7-1-3-8(4-2-7)17-10(15-16-11(17)18)9-5-6-13-14-9/h1-6H,(H,13,14)(H,16,18).
What are the key properties of 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.74 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4916096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).