3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C8H13N3O — CID 89233336

IUPAC3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESCCc1nnc2n1CCOCC2
InChIInChI=1S/C8H13N3O/c1-2-7-9-10-8-3-5-12-6-4-11(7)8/h2-6H2,1H3
InChIKeyBTTSUCDSHDSFIX-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.41
Rot. Bonds1

About 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 89233336) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID89233336
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESCCc1nnc2n1CCOCC2
InChIInChI=1S/C8H13N3O/c1-2-7-9-10-8-3-5-12-6-4-11(7)8/h2-6H2,1H3
InChIKeyBTTSUCDSHDSFIX-UHFFFAOYSA-N
XLogP0.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 89233336) is 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is CCc1nnc2n1CCOCC2.
What is the InChIKey of 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is BTTSUCDSHDSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-7-9-10-8-3-5-12-6-4-11(7)8/h2-6H2,1H3.
What are the key properties of 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 167.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 89233336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).