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

C13H22N4O — CID 2315057

IUPAC4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine
SMILESC1CCc2nnc(CCN3CCOCC3)n2CC1
InChIInChI=1S/C13H22N4O/c1-2-4-12-14-15-13(17(12)6-3-1)5-7-16-8-10-18-11-9-16/h1-11H2
InChIKeyDFNRDUIYIVGMQO-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.88
Rot. Bonds3

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

4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine (PubChem CID 2315057) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine
PubChem CID2315057
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine
SMILESC1CCc2nnc(CCN3CCOCC3)n2CC1
InChIInChI=1S/C13H22N4O/c1-2-4-12-14-15-13(17(12)6-3-1)5-7-16-8-10-18-11-9-16/h1-11H2
InChIKeyDFNRDUIYIVGMQO-UHFFFAOYSA-N
XLogP0.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine 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 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine (CID 2315057) is 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine is C1CCc2nnc(CCN3CCOCC3)n2CC1.
What is the InChIKey of 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine?
The InChIKey is DFNRDUIYIVGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-4-12-14-15-13(17(12)6-3-1)5-7-16-8-10-18-11-9-16/h1-11H2.
What are the key properties of 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine?
4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine has a molecular weight of 250.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine is sourced from PubChem (CID 2315057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).