4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C15H12BrN3S — CID 107636687

IUPAC4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)cccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H12BrN3S/c1-10-12(16)8-5-9-13(10)19-14(17-18-15(19)20)11-6-3-2-4-7-11/h2-9H,1H3,(H,18,20)
InChIKeyUTASPSHTIDKXCG-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.67
Rot. Bonds2

About 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 107636687) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID107636687
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)cccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H12BrN3S/c1-10-12(16)8-5-9-13(10)19-14(17-18-15(19)20)11-6-3-2-4-7-11/h2-9H,1H3,(H,18,20)
InChIKeyUTASPSHTIDKXCG-UHFFFAOYSA-N
XLogP4.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-2-methylphenyl)-3-phenyl-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

Related Compounds

4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107645297
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135621832
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 18524128
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 991288

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 107636687) is 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1c(Br)cccc1-n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UTASPSHTIDKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-10-12(16)8-5-9-13(10)19-14(17-18-15(19)20)11-6-3-2-4-7-11/h2-9H,1H3,(H,18,20).
What are the key properties of 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.25 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107636687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).