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

C20H15BrN4OS — CID 6905980

IUPAC4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C20H15BrN4OS/c1-13-6-2-3-7-15(13)19-23-24-20(27)25(19)22-12-14-10-11-18(26-14)16-8-4-5-9-17(16)21/h2-12H,1H3,(H,24,27)/b22-12+
InChIKeyUBKLOJJFDUTICO-WSDLNYQXSA-N
MW439.34 g/mol
LogP5.82
Rot. Bonds4

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

4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6905980) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6905980
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC Name4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C20H15BrN4OS/c1-13-6-2-3-7-15(13)19-23-24-20(27)25(19)22-12-14-10-11-18(26-14)16-8-4-5-9-17(16)21/h2-12H,1H3,(H,24,27)/b22-12+
InChIKeyUBKLOJJFDUTICO-WSDLNYQXSA-N
XLogP5.82
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.82
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-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6905980) is 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2Br)o1.
What is the InChIKey of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UBKLOJJFDUTICO-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c1-13-6-2-3-7-15(13)19-23-24-20(27)25(19)22-12-14-10-11-18(26-14)16-8-4-5-9-17(16)21/h2-12H,1H3,(H,24,27)/b22-12+.
What are the key properties of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 439.34 g/mol, XLogP of 5.82, 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-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).