1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

C19H20N8OS2 — CID 37153932

About 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 37153932) has the molecular formula C19H20N8OS2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 37153932
• Molecular Formula: C19H20N8OS2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.12
• IUPAC Name: 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: C=CCn1c(Cc2csc(NC(=O)c3cc4c(C)nn(C)c4nc3C)n2)n[nH]c1=S
• InChI: InChI=1S/C19H20N8OS2/c1-5-6-27-15(23-24-19(27)29)7-12-9-30-18(21-12)22-17(28)14-8-13-11(3)25-26(4)16(13)20-10(14)2/h5,8-9H,1,6-7H2,2-4H3,(H,24,29)(H,21,22,28)
• InChIKey: LJFZIRYCIVPEQV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 37153932) is 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is C=CCn1c(Cc2csc(NC(=O)c3cc4c(C)nn(C)c4nc3C)n2)n[nH]c1=S.

What is the InChIKey of 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is LJFZIRYCIVPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8OS2/c1-5-6-27-15(23-24-19(27)29)7-12-9-30-18(21-12)22-17(28)14-8-13-11(3)25-26(4)16(13)20-10(14)2/h5,8-9H,1,6-7H2,2-4H3,(H,24,29)(H,21,22,28).

What are the key properties of 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 37153932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).