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

C19H12BrClN4OS — CID 6905988

IUPAC4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C19H12BrClN4OS/c20-16-7-2-1-6-15(16)17-9-8-14(26-17)11-22-25-18(23-24-19(25)27)12-4-3-5-13(21)10-12/h1-11H,(H,24,27)/b22-11+
InChIKeyJAFDXOAGWHBGFJ-SSDVNMTOSA-N
MW459.76 g/mol
LogP6.17
Rot. Bonds4

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

4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6905988) has the molecular formula C19H12BrClN4OS and a molecular weight of 459.76 g/mol. Its IUPAC name is 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6905988
Molecular FormulaC19H12BrClN4OS
Molecular Weight459.76 g/mol
Exact Mass457.96
IUPAC Name4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C19H12BrClN4OS/c20-16-7-2-1-6-15(16)17-9-8-14(26-17)11-22-25-18(23-24-19(25)27)12-4-3-5-13(21)10-12/h1-11H,(H,24,27)/b22-11+
InChIKeyJAFDXOAGWHBGFJ-SSDVNMTOSA-N
XLogP6.17
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 56.17
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-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 6905988) is 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1.
What is the InChIKey of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JAFDXOAGWHBGFJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H12BrClN4OS/c20-16-7-2-1-6-15(16)17-9-8-14(26-17)11-22-25-18(23-24-19(25)27)12-4-3-5-13(21)10-12/h1-11H,(H,24,27)/b22-11+.
What are the key properties of 4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 459.76 g/mol, XLogP of 6.17, 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-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).