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

C20H20N4O — CID 135595910

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

2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol (PubChem CID 135595910) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol
• PubChem CID: 135595910
• Molecular Formula: C20H20N4O
• Molecular Weight: 332.41 g/mol
• Exact Mass: 332.16
• IUPAC Name: 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol
• SMILES: Oc1ccccc1/C=N/c1cccc(-c2nnc3n2CCCCC3)c1
• InChI: InChI=1S/C20H20N4O/c25-18-10-4-3-7-16(18)14-21-17-9-6-8-15(13-17)20-23-22-19-11-2-1-5-12-24(19)20/h3-4,6-10,13-14,25H,1-2,5,11-12H2/b21-14+
• InChIKey: QBRSPQMEYPEKPL-KGENOOAVSA-N
• XLogP: 4.13
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.41
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol (CID 135595910) is 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol.

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

The canonical SMILES for 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol is Oc1ccccc1/C=N/c1cccc(-c2nnc3n2CCCCC3)c1.

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

The InChIKey is QBRSPQMEYPEKPL-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N4O/c25-18-10-4-3-7-16(18)14-21-17-9-6-8-15(13-17)20-23-22-19-11-2-1-5-12-24(19)20/h3-4,6-10,13-14,25H,1-2,5,11-12H2/b21-14+.

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

2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol has a molecular weight of 332.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 135595910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).