2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

C7H11N3O — CID 658233

IUPAC2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1[nH]nc2n1CCCCC2
InChIInChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
InChIKeyLBVMECGJURCSOI-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.30
Rot. Bonds

About 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 658233) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID658233
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1[nH]nc2n1CCCCC2
InChIInChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
InChIKeyLBVMECGJURCSOI-UHFFFAOYSA-N
XLogP0.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 658233) is 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1[nH]nc2n1CCCCC2.
What is the InChIKey of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is LBVMECGJURCSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11).
What are the key properties of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 153.19 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 658233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).