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

C17H10ClFN4S — CID 1243282

IUPAC4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C17H10ClFN4S/c18-12-9-11(6-7-13(12)19)23-16(21-22-17(23)24)15-8-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24)
InChIKeyTWXMSJDHIQCCAV-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.94
Rot. Bonds2

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

4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 1243282) has the molecular formula C17H10ClFN4S and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID1243282
Molecular FormulaC17H10ClFN4S
Molecular Weight356.81 g/mol
Exact Mass356.03
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C17H10ClFN4S/c18-12-9-11(6-7-13(12)19)23-16(21-22-17(23)24)15-8-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24)
InChIKeyTWXMSJDHIQCCAV-UHFFFAOYSA-N
XLogP4.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.94
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-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 1243282) is 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is TWXMSJDHIQCCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4S/c18-12-9-11(6-7-13(12)19)23-16(21-22-17(23)24)15-8-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.81 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1243282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).