4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C19H13ClN4OS — CID 5341317

IUPAC4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C19H13ClN4OS/c20-16-9-5-4-8-15(16)17-11-10-14(25-17)12-21-24-18(22-23-19(24)26)13-6-2-1-3-7-13/h1-12H,(H,23,26)/b21-12+
InChIKeyTXOUIODOMUXUDR-CIAFOILYSA-N
MW380.86 g/mol
LogP5.40
Rot. Bonds4

About 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5341317) has the molecular formula C19H13ClN4OS and a molecular weight of 380.86 g/mol. Its IUPAC name is 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5341317
Molecular FormulaC19H13ClN4OS
Molecular Weight380.86 g/mol
Exact Mass380.05
IUPAC Name4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C19H13ClN4OS/c20-16-9-5-4-8-15(16)17-11-10-14(25-17)12-21-24-18(22-23-19(24)26)13-6-2-1-3-7-13/h1-12H,(H,23,26)/b21-12+
InChIKeyTXOUIODOMUXUDR-CIAFOILYSA-N
XLogP5.40
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 5341317) is 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TXOUIODOMUXUDR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H13ClN4OS/c20-16-9-5-4-8-15(16)17-11-10-14(25-17)12-21-24-18(22-23-19(24)26)13-6-2-1-3-7-13/h1-12H,(H,23,26)/b21-12+.
What are the key properties of 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 380.86 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5341317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).