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

C7H9N5S — CID 4775293

IUPAC4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1nccc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)5-3-4-8-12(5)2/h3-4H,1-2H3,(H,10,13)
InChIKeyFLKZFVRSDRABSC-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.88
Rot. Bonds1

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

4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775293) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4775293
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1nccc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)5-3-4-8-12(5)2/h3-4H,1-2H3,(H,10,13)
InChIKeyFLKZFVRSDRABSC-UHFFFAOYSA-N
XLogP0.88
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
1-methyl-1H-Pyrazole-5-carbothioamide
CID 83387099
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(1,3-Dimethyl-1H-pyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
CID 842864
N'-amino-2-methylpyrazole-3-carboximidamide;hydrochloride
CID 139228372
5,8-Dihydro-4h-pyrazolo[5,1-d][1,2,5]triazepine-4-thione
CID 146037671
4-Hydrazinyl-8h-pyrazolo[5,1-d][1,2,5]triazepine
CID 146037674
4-amino-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 16394823
3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
CID 18726646
3-ethyl-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
CID 18726714

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 4775293) is 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cn1nccc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FLKZFVRSDRABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)5-3-4-8-12(5)2/h3-4H,1-2H3,(H,10,13).
What are the key properties of 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 195.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).