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

C15H17N5S — CID 3396519

IUPAC4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(Cc2n[nH]c(=S)n2Cc2ccccc2)n1
InChIInChI=1S/C15H17N5S/c1-11-8-12(2)20(18-11)10-14-16-17-15(21)19(14)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,21)
InChIKeyZISDZBPVZRKLJG-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.85
Rot. Bonds4

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

4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3396519) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID3396519
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(Cc2n[nH]c(=S)n2Cc2ccccc2)n1
InChIInChI=1S/C15H17N5S/c1-11-8-12(2)20(18-11)10-14-16-17-15(21)19(14)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,21)
InChIKeyZISDZBPVZRKLJG-UHFFFAOYSA-N
XLogP2.85
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.85
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-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 3396519) is 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(Cc2n[nH]c(=S)n2Cc2ccccc2)n1.
What is the InChIKey of 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZISDZBPVZRKLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-11-8-12(2)20(18-11)10-14-16-17-15(21)19(14)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,21).
What are the key properties of 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3396519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).