1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine

C12H12N4O2 — CID 1253266

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=Nn1cnnc1)c1cccc2c1OCCCO2
InChIInChI=1S/C12H12N4O2/c1-3-10(7-15-16-8-13-14-9-16)12-11(4-1)17-5-2-6-18-12/h1,3-4,7-9H,2,5-6H2
InChIKeyQWXAUYMGYANRII-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.32
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 1253266) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID1253266
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=Nn1cnnc1)c1cccc2c1OCCCO2
InChIInChI=1S/C12H12N4O2/c1-3-10(7-15-16-8-13-14-9-16)12-11(4-1)17-5-2-6-18-12/h1,3-4,7-9H,2,5-6H2
InChIKeyQWXAUYMGYANRII-UHFFFAOYSA-N
XLogP1.32
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 1253266) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine is C(=Nn1cnnc1)c1cccc2c1OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is QWXAUYMGYANRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-3-10(7-15-16-8-13-14-9-16)12-11(4-1)17-5-2-6-18-12/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 244.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 1253266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).