4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

C30H22N4OS — CID 44758620

IUPAC4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2ccccc2)cc1-n1c(-c2cc(-c3ccccc3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C30H22N4OS/c1-35-28-17-16-22(20-10-4-2-5-11-20)18-27(28)34-29(32-33-30(34)36)24-19-26(21-12-6-3-7-13-21)31-25-15-9-8-14-23(24)25/h2-19H,1H3,(H,33,36)
InChIKeyNTAXOWPIAZSXTQ-UHFFFAOYSA-N
MW486.60 g/mol
LogP7.49
Rot. Bonds5

About 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 44758620) has the molecular formula C30H22N4OS and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID44758620
Molecular FormulaC30H22N4OS
Molecular Weight486.60 g/mol
Exact Mass486.15
IUPAC Name4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2ccccc2)cc1-n1c(-c2cc(-c3ccccc3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C30H22N4OS/c1-35-28-17-16-22(20-10-4-2-5-11-20)18-27(28)34-29(32-33-30(34)36)24-19-26(21-12-6-3-7-13-21)31-25-15-9-8-14-23(24)25/h2-19H,1H3,(H,33,36)
InChIKeyNTAXOWPIAZSXTQ-UHFFFAOYSA-N
XLogP7.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (CID 44758620) is 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2ccccc2)cc1-n1c(-c2cc(-c3ccccc3)nc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NTAXOWPIAZSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4OS/c1-35-28-17-16-22(20-10-4-2-5-11-20)18-27(28)34-29(32-33-30(34)36)24-19-26(21-12-6-3-7-13-21)31-25-15-9-8-14-23(24)25/h2-19H,1H3,(H,33,36).
What are the key properties of 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 486.60 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44758620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).