1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C22H26N10O2 — CID 148527200

About 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 148527200) has the molecular formula C22H26N10O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• PubChem CID: 148527200
• Molecular Formula: C22H26N10O2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• SMILES: O=C(NCc1ccccn1)c1cn(CCCCn2cc(NC(O)Cc3ccccn3)nn2)nn1
• InChI: InChI=1S/C22H26N10O2/c33-21(13-17-7-1-3-9-23-17)26-20-16-32(30-28-20)12-6-5-11-31-15-19(27-29-31)22(34)25-14-18-8-2-4-10-24-18/h1-4,7-10,15-16,21,26,33H,5-6,11-14H2,(H,25,34)
• InChIKey: MPOLOURKUWUQBD-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 148.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 148527200) is 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(CCCCn2cc(NC(O)Cc3ccccn3)nn2)nn1.

What is the InChIKey of 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The InChIKey is MPOLOURKUWUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O2/c33-21(13-17-7-1-3-9-23-17)26-20-16-32(30-28-20)12-6-5-11-31-15-19(27-29-31)22(34)25-14-18-8-2-4-10-24-18/h1-4,7-10,15-16,21,26,33H,5-6,11-14H2,(H,25,34).

What are the key properties of 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 1.04, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 148527200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).