N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide

C₁₆H₁₆ClN₇O₃ — CID 126678910

About N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide

N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide (PubChem CID 126678910) has the molecular formula C₁₆H₁₆ClN₇O₃ and a molecular weight of 389.80 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide
• PubChem CID: 126678910
• Molecular Formula: C₁₆H₁₆ClN₇O₃
• Molecular Weight: 389.80 g/mol
• Exact Mass: 389.10
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide
• SMILES: CN(CC(N)=O)C(=O)c1ccc(Cl)c(COc2cc(N)nc3n[nH]nc23)c1
• InChI: InChI=1S/C16H16ClN7O3/c1-24(6-13(19)25)16(26)8-2-3-10(17)9(4-8)7-27-11-5-12(18)20-15-14(11)21-23-22-15/h2-5H,6-7H2,1H3,(H2,19,25)(H3,18,20,21,22,23)
• InChIKey: GYWDAGIRXANHQY-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.80
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide (CID 126678910) is N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide is CN(CC(N)=O)C(=O)c1ccc(Cl)c(COc2cc(N)nc3n[nH]nc23)c1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide?

The InChIKey is GYWDAGIRXANHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O3/c1-24(6-13(19)25)16(26)8-2-3-10(17)9(4-8)7-27-11-5-12(18)20-15-14(11)21-23-22-15/h2-5H,6-7H2,1H3,(H2,19,25)(H3,18,20,21,22,23).

What are the key properties of N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide?

N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide has a molecular weight of 389.80 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 126678910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126678910 — identifiers, structure, computed properties (public domain)

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