3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine

C19H17N3O — CID 21323338

IUPAC3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESC1=Cn2c(nnc2OCCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C19H17N3O/c1-2-6-15(7-3-1)11-13-23-19-21-20-18-14-17-9-5-4-8-16(17)10-12-22(18)19/h1-10,12H,11,13-14H2
InChIKeyKNMBXDDWSCGNIX-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.43
Rot. Bonds4

About 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine

3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine (PubChem CID 21323338) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine.

Molecular Properties

Compound Name3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
PubChem CID21323338
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESC1=Cn2c(nnc2OCCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C19H17N3O/c1-2-6-15(7-3-1)11-13-23-19-21-20-18-14-17-9-5-4-8-16(17)10-12-22(18)19/h1-10,12H,11,13-14H2
InChIKeyKNMBXDDWSCGNIX-UHFFFAOYSA-N
XLogP3.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The IUPAC name of 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine (CID 21323338) is 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine.
What is the SMILES notation for 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The canonical SMILES for 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine is C1=Cn2c(nnc2OCCc2ccccc2)Cc2ccccc21.
What is the InChIKey of 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The InChIKey is KNMBXDDWSCGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-2-6-15(7-3-1)11-13-23-19-21-20-18-14-17-9-5-4-8-16(17)10-12-22(18)19/h1-10,12H,11,13-14H2.
What are the key properties of 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine has a molecular weight of 303.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-11H-[1,2,4]triazolo[3,4-b][3]benzazepine is sourced from PubChem (CID 21323338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).