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

C8H11N5S — CID 842596

IUPAC3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)nn1C
InChIInChI=1S/C8H11N5S/c1-5-4-6(11-13(5)3)7-9-10-8(14)12(7)2/h4H,1-3H3,(H,10,14)
InChIKeyZJIKYCCYGRSXEB-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.19
Rot. Bonds1

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

3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 842596) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID842596
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)nn1C
InChIInChI=1S/C8H11N5S/c1-5-4-6(11-13(5)3)7-9-10-8(14)12(7)2/h4H,1-3H3,(H,10,14)
InChIKeyZJIKYCCYGRSXEB-UHFFFAOYSA-N
XLogP1.19
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.19
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 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 842596) is 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C)nn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZJIKYCCYGRSXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-5-4-6(11-13(5)3)7-9-10-8(14)12(7)2/h4H,1-3H3,(H,10,14).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 209.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).