1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide

C21H17N7O2 — CID 100906120

About 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide

1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide (PubChem CID 100906120) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide
• PubChem CID: 100906120
• Molecular Formula: C21H17N7O2
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.14
• IUPAC Name: 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide
• SMILES: Cn1nnc2cc(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)ccc21
• InChI: InChI=1S/C21H17N7O2/c1-26-18-9-8-15(12-17(18)23-25-26)20(29)22-16-6-4-5-14(11-16)13-28-21(30)27-10-3-2-7-19(27)24-28/h2-12H,13H2,1H3,(H,22,29)
• InChIKey: TYDUWOBRQJPTJZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide?

The IUPAC name of 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide (CID 100906120) is 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide?

The canonical SMILES for 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)ccc21.

What is the InChIKey of 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide?

The InChIKey is TYDUWOBRQJPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-26-18-9-8-15(12-17(18)23-25-26)20(29)22-16-6-4-5-14(11-16)13-28-21(30)27-10-3-2-7-19(27)24-28/h2-12H,13H2,1H3,(H,22,29).

What are the key properties of 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide?

1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 100906120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).