benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C26H29N9O3 — CID 145224787

About benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 145224787) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• PubChem CID: 145224787
• Molecular Formula: C26H29N9O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• SMILES: CNc1ccc(N2CCC(n3cc(C(=O)NCc4ccccn4)nn3)C2)nn1.O=COCc1ccccc1
• InChI: InChI=1S/C18H21N9O.C8H8O2/c1-19-16-5-6-17(24-23-16)26-9-7-14(11-26)27-12-15(22-25-27)18(28)21-10-13-4-2-3-8-20-13;9-7-10-6-8-4-2-1-3-5-8/h2-6,8,12,14H,7,9-11H2,1H3,(H,19,23)(H,21,28);1-5,7H,6H2
• InChIKey: YCHURFZLOAJGSO-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 140.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The IUPAC name of benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 145224787) is benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is CNc1ccc(N2CCC(n3cc(C(=O)NCc4ccccn4)nn3)C2)nn1.O=COCc1ccccc1.

What is the InChIKey of benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The InChIKey is YCHURFZLOAJGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O.C8H8O2/c1-19-16-5-6-17(24-23-16)26-9-7-14(11-26)27-12-15(22-25-27)18(28)21-10-13-4-2-3-8-20-13;9-7-10-6-8-4-2-1-3-5-8/h2-6,8,12,14H,7,9-11H2,1H3,(H,19,23)(H,21,28);1-5,7H,6H2.

What are the key properties of benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl formate;1-[1-[6-(methylamino)pyridazin-3-yl]pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 145224787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).