2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C20H21N5O — CID 119943765

About 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 119943765) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• PubChem CID: 119943765
• Molecular Formula: C20H21N5O
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.17
• IUPAC Name: 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• SMILES: Nc1ccccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
• InChI: InChI=1S/C20H21N5O/c21-17-10-4-3-9-16(17)20(26)22-15-8-6-7-14(13-15)19-24-23-18-11-2-1-5-12-25(18)19/h3-4,6-10,13H,1-2,5,11-12,21H2,(H,22,26)
• InChIKey: ZLYZMNHBTUKQJR-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The IUPAC name of 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 119943765) is 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

What is the SMILES notation for 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The canonical SMILES for 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is Nc1ccccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.

What is the InChIKey of 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The InChIKey is ZLYZMNHBTUKQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-17-10-4-3-9-16(17)20(26)22-15-8-6-7-14(13-15)19-24-23-18-11-2-1-5-12-25(18)19/h3-4,6-10,13H,1-2,5,11-12,21H2,(H,22,26).

What are the key properties of 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 119943765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).