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

C21H19ClN8S — CID 19588373

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

4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 19588373) has the molecular formula C21H19ClN8S and a molecular weight of 450.96 g/mol. Its IUPAC name is 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 19588373
• Molecular Formula: C21H19ClN8S
• Molecular Weight: 450.96 g/mol
• Exact Mass: 450.11
• IUPAC Name: 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione
• SMILES: Cc1cc(-c2n[nH]c(=S)n2-c2cnn(Cc3cccc(Cl)c3)c2)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C21H19ClN8S/c1-12-7-17(18-13(2)27-28(3)20(18)24-12)19-25-26-21(31)30(19)16-9-23-29(11-16)10-14-5-4-6-15(22)8-14/h4-9,11H,10H2,1-3H3,(H,26,31)
• InChIKey: QVXFPSOFHWQFEZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 82.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.96
LogP ≤ 5	4.39
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 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione (CID 19588373) is 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2-c2cnn(Cc3cccc(Cl)c3)c2)c2c(C)nn(C)c2n1.

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

The InChIKey is QVXFPSOFHWQFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8S/c1-12-7-17(18-13(2)27-28(3)20(18)24-12)19-25-26-21(31)30(19)16-9-23-29(11-16)10-14-5-4-6-15(22)8-14/h4-9,11H,10H2,1-3H3,(H,26,31).

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

4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 450.96 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19588373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).