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

C13H9ClN4S — CID 738544

IUPAC4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4S/c14-10-2-1-3-11(8-10)18-12(16-17-13(18)19)9-4-6-15-7-5-9/h1-8H,(H,17,19)
InChIKeyQNMAMRQMXGVQAA-UHFFFAOYSA-N
MW288.76 g/mol
LogP3.65
Rot. Bonds2

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

4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 738544) has the molecular formula C13H9ClN4S and a molecular weight of 288.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID738544
Molecular FormulaC13H9ClN4S
Molecular Weight288.76 g/mol
Exact Mass288.02
IUPAC Name4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4S/c14-10-2-1-3-11(8-10)18-12(16-17-13(18)19)9-4-6-15-7-5-9/h1-8H,(H,17,19)
InChIKeyQNMAMRQMXGVQAA-UHFFFAOYSA-N
XLogP3.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 53.65
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-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 738544) is 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QNMAMRQMXGVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4S/c14-10-2-1-3-11(8-10)18-12(16-17-13(18)19)9-4-6-15-7-5-9/h1-8H,(H,17,19).
What are the key properties of 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.76 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 738544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).