3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C23H21FN8S — CID 17026044

About 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17026044) has the molecular formula C23H21FN8S and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 17026044
• Molecular Formula: C23H21FN8S
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.16
• IUPAC Name: 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1nn(C)c2nc(C3CC3)cc(-c3n[nH]c(=S)n3-c3cnn(Cc4ccc(F)cc4)c3)c12
• InChI: InChI=1S/C23H21FN8S/c1-13-20-18(9-19(15-5-6-15)26-22(20)30(2)29-13)21-27-28-23(33)32(21)17-10-25-31(12-17)11-14-3-7-16(24)8-4-14/h3-4,7-10,12,15H,5-6,11H2,1-2H3,(H,28,33)
• InChIKey: SXPZFEITCUCCQR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 82.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17026044) is 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1nn(C)c2nc(C3CC3)cc(-c3n[nH]c(=S)n3-c3cnn(Cc4ccc(F)cc4)c3)c12.

What is the InChIKey of 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The InChIKey is SXPZFEITCUCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8S/c1-13-20-18(9-19(15-5-6-15)26-22(20)30(2)29-13)21-27-28-23(33)32(21)17-10-25-31(12-17)11-14-3-7-16(24)8-4-14/h3-4,7-10,12,15H,5-6,11H2,1-2H3,(H,28,33).

What are the key properties of 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 460.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17026044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).