3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C15H18ClN3O — CID 2414970

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Cl)ccc1OCc1nnc2n1CCCCC2
InChIInChI=1S/C15H18ClN3O/c1-11-9-12(16)6-7-13(11)20-10-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyAWCDAOHRQOKLBW-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.55
Rot. Bonds3

About 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2414970) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2414970
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Cl)ccc1OCc1nnc2n1CCCCC2
InChIInChI=1S/C15H18ClN3O/c1-11-9-12(16)6-7-13(11)20-10-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyAWCDAOHRQOKLBW-UHFFFAOYSA-N
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 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 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2414970) is 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(Cl)ccc1OCc1nnc2n1CCCCC2.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is AWCDAOHRQOKLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11-9-12(16)6-7-13(11)20-10-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 291.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).