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

C6H8N6S — CID 23006441

IUPAC4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1nccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C6H8N6S/c1-11-4(2-3-8-11)5-9-10-6(13)12(5)7/h2-3H,7H2,1H3,(H,10,13)
InChIKeyTVJQHXDDGJTTCU-UHFFFAOYSA-N
MW196.24 g/mol
LogP0.05
Rot. Bonds1

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

4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 23006441) has the molecular formula C6H8N6S and a molecular weight of 196.24 g/mol. Its IUPAC name is 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID23006441
Molecular FormulaC6H8N6S
Molecular Weight196.24 g/mol
Exact Mass196.05
IUPAC Name4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1nccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C6H8N6S/c1-11-4(2-3-8-11)5-9-10-6(13)12(5)7/h2-3H,7H2,1H3,(H,10,13)
InChIKeyTVJQHXDDGJTTCU-UHFFFAOYSA-N
XLogP0.05
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
1-methyl-1H-Pyrazole-5-carbothioamide
CID 83387099
3-Methylpyrazole-1-carbothioamide
CID 5130173
N'-amino-2-methylpyrazole-3-carboximidamide;hydrochloride
CID 139228372
4-Hydrazinyl-8h-pyrazolo[5,1-d][1,2,5]triazepine
CID 146037674
4-methyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 4775293
4-amino-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 16394823
4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 54226480
N-amino-N',2-dimethylpyrazole-3-carboximidamide
CID 62918941
1-Methyl-1h-pyrazole-5-carboximidamide
CID 67120028
2-(2-Methylpyrazol-3-yl)-4,5-dihydroimidazol-1-amine
CID 70592207
2-(2-Methylpyrazol-3-yl)-4,5-dihydroimidazol-1-amine;hydrochloride
CID 70593435

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 23006441) is 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cn1nccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TVJQHXDDGJTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6S/c1-11-4(2-3-8-11)5-9-10-6(13)12(5)7/h2-3H,7H2,1H3,(H,10,13).
What are the key properties of 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 196.24 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).