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

C12H19N3O2 — CID 64868218

IUPAC2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCC(=O)C(C)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C12H19N3O2/c1-3-10(16)9(2)15-12(17)14-8-6-4-5-7-11(14)13-15/h9H,3-8H2,1-2H3
InChIKeyFZQRDMLKBHLWMY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.31
Rot. Bonds3

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

2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 64868218) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID64868218
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCC(=O)C(C)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C12H19N3O2/c1-3-10(16)9(2)15-12(17)14-8-6-4-5-7-11(14)13-15/h9H,3-8H2,1-2H3
InChIKeyFZQRDMLKBHLWMY-UHFFFAOYSA-N
XLogP1.31
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 64868218) is 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CCC(=O)C(C)n1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is FZQRDMLKBHLWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-10(16)9(2)15-12(17)14-8-6-4-5-7-11(14)13-15/h9H,3-8H2,1-2H3.
What are the key properties of 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 237.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 64868218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).