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

C10H10BrN3S — CID 115389362

IUPAC3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Br)ccc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10BrN3S/c1-6-5-7(11)3-4-8(6)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeyDEXUOGUHNLDURH-UHFFFAOYSA-N
MW284.18 g/mol
LogP3.22
Rot. Bonds1

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

3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389362) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389362
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Br)ccc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10BrN3S/c1-6-5-7(11)3-4-8(6)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeyDEXUOGUHNLDURH-UHFFFAOYSA-N
XLogP3.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
CID 103084158
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103084180
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300129
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389457
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389362) is 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc(Br)ccc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DEXUOGUHNLDURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c1-6-5-7(11)3-4-8(6)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15).
What are the key properties of 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.18 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).