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

C17H10Cl2N4S — CID 1256628

IUPAC4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H10Cl2N4S/c18-11-7-12(19)9-13(8-11)23-16(21-22-17(23)24)15-6-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24)
InChIKeyFEVQYSDSPSYMMY-UHFFFAOYSA-N
MW373.27 g/mol
LogP5.45
Rot. Bonds2

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

4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 1256628) has the molecular formula C17H10Cl2N4S and a molecular weight of 373.27 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID1256628
Molecular FormulaC17H10Cl2N4S
Molecular Weight373.27 g/mol
Exact Mass372.00
IUPAC Name4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H10Cl2N4S/c18-11-7-12(19)9-13(8-11)23-16(21-22-17(23)24)15-6-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24)
InChIKeyFEVQYSDSPSYMMY-UHFFFAOYSA-N
XLogP5.45
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.45
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-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 1256628) is 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FEVQYSDSPSYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4S/c18-11-7-12(19)9-13(8-11)23-16(21-22-17(23)24)15-6-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24).
What are the key properties of 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 373.27 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1256628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).