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

C19H13BrN4O2S — CID 135510135

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

4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135510135) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 135510135
• Molecular Formula: C19H13BrN4O2S
• Molecular Weight: 441.31 g/mol
• Exact Mass: 439.99
• IUPAC Name: 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: Oc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C19H13BrN4O2S/c20-13-7-5-12(6-8-13)17-10-9-14(26-17)11-21-24-18(22-23-19(24)27)15-3-1-2-4-16(15)25/h1-11,25H,(H,23,27)/b21-11+
• InChIKey: HNPKTCWODGCKHV-SRZZPIQSSA-N
• XLogP: 5.22
• TPSA: 79.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135510135) is 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is HNPKTCWODGCKHV-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-13-7-5-12(6-8-13)17-10-9-14(26-17)11-21-24-18(22-23-19(24)27)15-3-1-2-4-16(15)25/h1-11,25H,(H,23,27)/b21-11+.

What are the key properties of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 441.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135510135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).