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

C16H18BrN5S — CID 999583

IUPAC4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Br
InChIInChI=1S/C16H18BrN5S/c1-11-15(17)12(2)22(20-11)9-8-14-18-19-16(23)21(14)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyJZSNIUWVQMVWFS-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.81
Rot. Bonds5

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

4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 999583) has the molecular formula C16H18BrN5S and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID999583
Molecular FormulaC16H18BrN5S
Molecular Weight392.33 g/mol
Exact Mass391.05
IUPAC Name4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Br
InChIInChI=1S/C16H18BrN5S/c1-11-15(17)12(2)22(20-11)9-8-14-18-19-16(23)21(14)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyJZSNIUWVQMVWFS-UHFFFAOYSA-N
XLogP3.81
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 999583) is 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1nn(CCc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Br.
What is the InChIKey of 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JZSNIUWVQMVWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S/c1-11-15(17)12(2)22(20-11)9-8-14-18-19-16(23)21(14)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,19,23).
What are the key properties of 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 999583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).