4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione

C15H12BrN3S — CID 889603

IUPAC4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C15H12BrN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyOMEFCVCVFYRFIM-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.42
Rot. Bonds3

About 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 889603) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID889603
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C15H12BrN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyOMEFCVCVFYRFIM-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione (CID 889603) is 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OMEFCVCVFYRFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20).
What are the key properties of 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 346.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 889603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).