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

C16H21N3O — CID 7566122

IUPAC3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C16H21N3O/c1-2-13-7-9-14(10-8-13)20-12-16-18-17-15-6-4-3-5-11-19(15)16/h7-10H,2-6,11-12H2,1H3
InChIKeyHPGMNKYLYDZJQL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.15
Rot. Bonds4

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

3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 7566122) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID7566122
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C16H21N3O/c1-2-13-7-9-14(10-8-13)20-12-16-18-17-15-6-4-3-5-11-19(15)16/h7-10H,2-6,11-12H2,1H3
InChIKeyHPGMNKYLYDZJQL-UHFFFAOYSA-N
XLogP3.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535
(1R)-1-[2-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107718041
3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154780886
6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-1-benzofuran-3-one
CID 107077914
N-methyl-1-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076578
3-[(2-tert-butylphenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078778
[3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076318
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]propan-1-ol
CID 107078070
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 7566122) is 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCc1ccc(OCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HPGMNKYLYDZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-13-7-9-14(10-8-13)20-12-16-18-17-15-6-4-3-5-11-19(15)16/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 271.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 7566122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).