4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione

C8H12N6S — CID 12960445

IUPAC4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Nn1c(-n2cccn2)n[nH]c1=S
InChIInChI=1S/C8H12N6S/c1-6(2)12-14-7(10-11-8(14)15)13-5-3-4-9-13/h3-6,12H,1-2H3,(H,11,15)
InChIKeyLLMGQQGRFFTUEN-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.08
Rot. Bonds3

About 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione

4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 12960445) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID12960445
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Nn1c(-n2cccn2)n[nH]c1=S
InChIInChI=1S/C8H12N6S/c1-6(2)12-14-7(10-11-8(14)15)13-5-3-4-9-13/h3-6,12H,1-2H3,(H,11,15)
InChIKeyLLMGQQGRFFTUEN-UHFFFAOYSA-N
XLogP1.08
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione (CID 12960445) is 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione is CC(C)Nn1c(-n2cccn2)n[nH]c1=S.
What is the InChIKey of 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LLMGQQGRFFTUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-6(2)12-14-7(10-11-8(14)15)13-5-3-4-9-13/h3-6,12H,1-2H3,(H,11,15).
What are the key properties of 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione?
4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 224.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-3-pyrazol-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 12960445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).