3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C14H14BrN5S — CID 1000356

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2n[nH]c(=S)n2-c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H14BrN5S/c1-9-13(15)10(2)19(18-9)8-12-16-17-14(21)20(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeyZXVNYDTYIBOAFC-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.55
Rot. Bonds3

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1000356) has the molecular formula C14H14BrN5S and a molecular weight of 364.27 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1000356
Molecular FormulaC14H14BrN5S
Molecular Weight364.27 g/mol
Exact Mass363.02
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2n[nH]c(=S)n2-c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H14BrN5S/c1-9-13(15)10(2)19(18-9)8-12-16-17-14(21)20(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeyZXVNYDTYIBOAFC-UHFFFAOYSA-N
XLogP3.55
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1000356) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1nn(Cc2n[nH]c(=S)n2-c2ccccc2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXVNYDTYIBOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5S/c1-9-13(15)10(2)19(18-9)8-12-16-17-14(21)20(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,21).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 364.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1000356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).