2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

C11H19N5O2 — CID 114218228

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)Cn2cnc(N)n2)CCCO1
InChIInChI=1S/C11H19N5O2/c1-2-9-6-15(4-3-5-18-9)10(17)7-16-8-13-11(12)14-16/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyJLJWWNAPRTYEGH-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.11
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 114218228) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
PubChem CID114218228
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)Cn2cnc(N)n2)CCCO1
InChIInChI=1S/C11H19N5O2/c1-2-9-6-15(4-3-5-18-9)10(17)7-16-8-13-11(12)14-16/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyJLJWWNAPRTYEGH-UHFFFAOYSA-N
XLogP-0.11
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54901528
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61171706
2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 107210992
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
CID 113335471
2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 66394190
(4-amino-2-pyridinyl)-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218720
2-(3-amino-1,2,4-triazol-1-yl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62935640
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 119037619
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
(4-aminocyclohexyl)-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218405

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (CID 114218228) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is CCC1CN(C(=O)Cn2cnc(N)n2)CCCO1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is JLJWWNAPRTYEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-2-9-6-15(4-3-5-18-9)10(17)7-16-8-13-11(12)14-16/h8-9H,2-7H2,1H3,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 253.31 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 114218228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).