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

C8H10N6S — CID 54226480

IUPAC4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)=Nn1c(-c2ccn[nH]2)n[nH]c1=S
InChIInChI=1S/C8H10N6S/c1-5(2)13-14-7(11-12-8(14)15)6-3-4-9-10-6/h3-4H,1-2H3,(H,9,10)(H,12,15)
InChIKeyQGFFNMBWZRBZAZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.57
Rot. Bonds2

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

4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 54226480) has the molecular formula C8H10N6S and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID54226480
Molecular FormulaC8H10N6S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)=Nn1c(-c2ccn[nH]2)n[nH]c1=S
InChIInChI=1S/C8H10N6S/c1-5(2)13-14-7(11-12-8(14)15)6-3-4-9-10-6/h3-4H,1-2H3,(H,9,10)(H,12,15)
InChIKeyQGFFNMBWZRBZAZ-UHFFFAOYSA-N
XLogP1.57
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 54226480) is 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is CC(C)=Nn1c(-c2ccn[nH]2)n[nH]c1=S.
What is the InChIKey of 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QGFFNMBWZRBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6S/c1-5(2)13-14-7(11-12-8(14)15)6-3-4-9-10-6/h3-4H,1-2H3,(H,9,10)(H,12,15).
What are the key properties of 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 222.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylideneamino)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54226480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).