2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C13H21N3O3 — CID 66474949

IUPAC2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCC2OCCCO2)nc2n1CCCCC2
InChIInChI=1S/C13H21N3O3/c17-13-15-7-3-1-2-5-11(15)14-16(13)8-6-12-18-9-4-10-19-12/h12H,1-10H2
InChIKeyZVNLSDHKDGYESD-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.92
Rot. Bonds3

About 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 66474949) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID66474949
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCC2OCCCO2)nc2n1CCCCC2
InChIInChI=1S/C13H21N3O3/c17-13-15-7-3-1-2-5-11(15)14-16(13)8-6-12-18-9-4-10-19-12/h12H,1-10H2
InChIKeyZVNLSDHKDGYESD-UHFFFAOYSA-N
XLogP0.92
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 66474949) is 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(CCC2OCCCO2)nc2n1CCCCC2.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ZVNLSDHKDGYESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c17-13-15-7-3-1-2-5-11(15)14-16(13)8-6-12-18-9-4-10-19-12/h12H,1-10H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 267.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 66474949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).