4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C15H12BrN7S — CID 19583967

IUPAC4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2[nH]ncc2Br)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H12BrN7S/c16-12-7-17-19-13(12)14-20-21-15(24)23(14)11-6-18-22(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,19)(H,21,24)
InChIKeyMYKJUDVLRNZAMV-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.33
Rot. Bonds4

About 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 19583967) has the molecular formula C15H12BrN7S and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID19583967
Molecular FormulaC15H12BrN7S
Molecular Weight402.28 g/mol
Exact Mass401.01
IUPAC Name4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2[nH]ncc2Br)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H12BrN7S/c16-12-7-17-19-13(12)14-20-21-15(24)23(14)11-6-18-22(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,19)(H,21,24)
InChIKeyMYKJUDVLRNZAMV-UHFFFAOYSA-N
XLogP3.33
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 19583967) is 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2[nH]ncc2Br)n1-c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MYKJUDVLRNZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN7S/c16-12-7-17-19-13(12)14-20-21-15(24)23(14)11-6-18-22(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,19)(H,21,24).
What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 402.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).