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

C9H15N3O2 — CID 19745985

IUPAC2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCO)nc2n1CCCCC2
InChIInChI=1S/C9H15N3O2/c13-7-6-12-9(14)11-5-3-1-2-4-8(11)10-12/h13H,1-7H2
InChIKeyAKZYLZAVYCLHCH-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.24
Rot. Bonds2

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

2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 19745985) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID19745985
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCO)nc2n1CCCCC2
InChIInChI=1S/C9H15N3O2/c13-7-6-12-9(14)11-5-3-1-2-4-8(11)10-12/h13H,1-7H2
InChIKeyAKZYLZAVYCLHCH-UHFFFAOYSA-N
XLogP-0.24
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 19745985) is 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(CCO)nc2n1CCCCC2.
What is the InChIKey of 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is AKZYLZAVYCLHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-7-6-12-9(14)11-5-3-1-2-4-8(11)10-12/h13H,1-7H2.
What are the key properties of 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 197.24 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 19745985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).