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

C17H11ClN4S — CID 715513

IUPAC4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4S/c18-12-6-8-13(9-7-12)22-16(20-21-17(22)23)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,21,23)
InChIKeyNEUZYMNJUNTSIF-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.80
Rot. Bonds2

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

4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 715513) has the molecular formula C17H11ClN4S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID715513
Molecular FormulaC17H11ClN4S
Molecular Weight338.82 g/mol
Exact Mass338.04
IUPAC Name4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4S/c18-12-6-8-13(9-7-12)22-16(20-21-17(22)23)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,21,23)
InChIKeyNEUZYMNJUNTSIF-UHFFFAOYSA-N
XLogP4.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.80
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-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 715513) is 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEUZYMNJUNTSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S/c18-12-6-8-13(9-7-12)22-16(20-21-17(22)23)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,21,23).
What are the key properties of 4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 338.82 g/mol, XLogP of 4.80, 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-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 715513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).