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

C16H13BrN4S — CID 21176675

IUPAC4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H13BrN4S/c17-14-8-6-12(7-9-14)10-18-15-19-20-16(22)21(15)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,22)/b18-10+
InChIKeyHFHLAEJONPZUFY-VCHYOVAHSA-N
MW373.28 g/mol
LogP4.50
Rot. Bonds4

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

4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 21176675) has the molecular formula C16H13BrN4S and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID21176675
Molecular FormulaC16H13BrN4S
Molecular Weight373.28 g/mol
Exact Mass372.00
IUPAC Name4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H13BrN4S/c17-14-8-6-12(7-9-14)10-18-15-19-20-16(22)21(15)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,22)/b18-10+
InChIKeyHFHLAEJONPZUFY-VCHYOVAHSA-N
XLogP4.50
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 21176675) is 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(/N=C/c2ccc(Br)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HFHLAEJONPZUFY-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13BrN4S/c17-14-8-6-12(7-9-14)10-18-15-19-20-16(22)21(15)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,22)/b18-10+.
What are the key properties of 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 373.28 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 21176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).