1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C19H21N7OS2 — CID 86903200

About 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 86903200) has the molecular formula C19H21N7OS2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 86903200
• Molecular Formula: C19H21N7OS2
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.12
• IUPAC Name: 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3n[nH]c(=S)n3C(C)C)c12
• InChI: InChI=1S/C19H21N7OS2/c1-10(2)26-15(22-23-19(26)28)9-20-18(27)12-8-13(14-6-5-7-29-14)21-17-16(12)11(3)24-25(17)4/h5-8,10H,9H2,1-4H3,(H,20,27)(H,23,28)
• InChIKey: HLFDENNAKCQIDJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
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 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 86903200) is 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3n[nH]c(=S)n3C(C)C)c12.

What is the InChIKey of 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is HLFDENNAKCQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-10(2)26-15(22-23-19(26)28)9-20-18(27)12-8-13(14-6-5-7-29-14)21-17-16(12)11(3)24-25(17)4/h5-8,10H,9H2,1-4H3,(H,20,27)(H,23,28).

What are the key properties of 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 427.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 86903200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).