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

C21H16N4O4 — CID 55703024

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

N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55703024) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 55703024
• Molecular Formula: C21H16N4O4
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.12
• IUPAC Name: N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N4O4/c26-20(15-7-8-17-18(11-15)29-13-28-17)22-16-5-3-4-14(10-16)12-25-21(27)24-9-2-1-6-19(24)23-25/h1-11H,12-13H2,(H,22,26)
• InChIKey: JGDFFVLVDCKJKY-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 55703024) is N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2c(c1)OCO2.

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

The InChIKey is JGDFFVLVDCKJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-20(15-7-8-17-18(11-15)29-13-28-17)22-16-5-3-4-14(10-16)12-25-21(27)24-9-2-1-6-19(24)23-25/h1-11H,12-13H2,(H,22,26).

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

N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 388.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55703024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).