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

C14H16ClN3O — CID 2513355

IUPAC3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccccc1OCc1nnc2n1CCCCC2
InChIInChI=1S/C14H16ClN3O/c15-11-6-3-4-7-12(11)19-10-14-17-16-13-8-2-1-5-9-18(13)14/h3-4,6-7H,1-2,5,8-10H2
InChIKeyJPDKIGZTZUQTLG-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.24
Rot. Bonds3

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

3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2513355) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2513355
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccccc1OCc1nnc2n1CCCCC2
InChIInChI=1S/C14H16ClN3O/c15-11-6-3-4-7-12(11)19-10-14-17-16-13-8-2-1-5-9-18(13)14/h3-4,6-7H,1-2,5,8-10H2
InChIKeyJPDKIGZTZUQTLG-UHFFFAOYSA-N
XLogP3.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2513355) is 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1ccccc1OCc1nnc2n1CCCCC2.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JPDKIGZTZUQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-11-6-3-4-7-12(11)19-10-14-17-16-13-8-2-1-5-9-18(13)14/h3-4,6-7H,1-2,5,8-10H2.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 277.75 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2513355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).