3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

C16H15N9S — CID 133488575

About 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 133488575) has the molecular formula C16H15N9S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
• PubChem CID: 133488575
• Molecular Formula: C16H15N9S
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.12
• IUPAC Name: 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
• SMILES: N#Cc1c(N)n[nH]c1CCCNc1ccc2nnc(-c3ccsc3)n2n1
• InChI: InChI=1S/C16H15N9S/c17-8-11-12(20-22-15(11)18)2-1-6-19-13-3-4-14-21-23-16(25(14)24-13)10-5-7-26-9-10/h3-5,7,9H,1-2,6H2,(H,19,24)(H3,18,20,22)
• InChIKey: BMVDVAPPCQZBAG-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (CID 133488575) is 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1CCCNc1ccc2nnc(-c3ccsc3)n2n1.

What is the InChIKey of 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?

The InChIKey is BMVDVAPPCQZBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N9S/c17-8-11-12(20-22-15(11)18)2-1-6-19-13-3-4-14-21-23-16(25(14)24-13)10-5-7-26-9-10/h3-5,7,9H,1-2,6H2,(H,19,24)(H3,18,20,22).

What are the key properties of 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?

3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 133488575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).