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

C14H17N3O — CID 3720205

IUPAC3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17N3O/c1-3-7-12(8-4-1)18-11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyXECMHUREYFJTSC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.58
Rot. Bonds3

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

3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 3720205) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID3720205
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17N3O/c1-3-7-12(8-4-1)18-11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyXECMHUREYFJTSC-UHFFFAOYSA-N
XLogP2.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 1879735
3-[(4-chloro-2-methylphenoxy)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2414970
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile
CID 2415230
(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135439860
3-[(2-isopropyl-5-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120117
3-[(2-chlorophenoxy)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2513355
3-[(3-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120112
3-[(2-fluorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2349002
3-{[3-(trifluoromethyl)phenoxy]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2414968
3-methyl-7-(2-phenoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53593891
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine
CID 71928268
2-(4-Fluorophenoxy)-N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]acetamide
CID 91922597

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 3720205) is 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(OCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is XECMHUREYFJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-7-12(8-4-1)18-11-14-16-15-13-9-5-2-6-10-17(13)14/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 243.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 3720205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).