3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione

C12H12BrN3S — CID 113300234

IUPAC3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccc(Br)c2)n1C1CC1
InChIInChI=1S/C12H12BrN3S/c13-9-3-1-2-8(6-9)7-11-14-15-12(17)16(11)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,15,17)
InChIKeyLKBBYZWGOBDALE-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.63
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione

3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300234) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID113300234
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccc(Br)c2)n1C1CC1
InChIInChI=1S/C12H12BrN3S/c13-9-3-1-2-8(6-9)7-11-14-15-12(17)16(11)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,15,17)
InChIKeyLKBBYZWGOBDALE-UHFFFAOYSA-N
XLogP3.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-bromophenyl)methyl]-4-cyclopropyl-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-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17021247
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]piperidine
CID 82558165
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113403034
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800552
3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586456

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 113300234) is 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2cccc(Br)c2)n1C1CC1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LKBBYZWGOBDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-9-3-1-2-8(6-9)7-11-14-15-12(17)16(11)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,15,17).
What are the key properties of 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.22 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).