3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C12H13BrClN3S — CID 115390928

IUPAC3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2ccc(Br)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H13BrClN3S/c1-7(2)6-17-11(15-16-12(17)18)8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyLVHYYJOVUDVIIG-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.68
Rot. Bonds3

About 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390928) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390928
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2ccc(Br)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H13BrClN3S/c1-7(2)6-17-11(15-16-12(17)18)8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyLVHYYJOVUDVIIG-UHFFFAOYSA-N
XLogP4.68
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-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-(3-bromo-4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390834
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
3-(3-bromothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390797
3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390928) is 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2ccc(Br)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LVHYYJOVUDVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-7(2)6-17-11(15-16-12(17)18)8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,18).
What are the key properties of 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 346.68 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).