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

C11H17N3O2 — CID 62025275

IUPAC2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCC(=O)CCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H17N3O2/c1-9(15)6-8-14-11(16)13-7-4-2-3-5-10(13)12-14/h2-8H2,1H3
InChIKeyUESCENQMOAPUCK-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.75
Rot. Bonds3

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

2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 62025275) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID62025275
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCC(=O)CCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H17N3O2/c1-9(15)6-8-14-11(16)13-7-4-2-3-5-10(13)12-14/h2-8H2,1H3
InChIKeyUESCENQMOAPUCK-UHFFFAOYSA-N
XLogP0.75
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 62025275) is 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CC(=O)CCn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is UESCENQMOAPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9(15)6-8-14-11(16)13-7-4-2-3-5-10(13)12-14/h2-8H2,1H3.
What are the key properties of 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 223.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 62025275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).