3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine

C10H17N3O — CID 59825819

IUPAC3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine
SMILESCC(C)(C)c1nnc2n1COCCC2
InChIInChI=1S/C10H17N3O/c1-10(2,3)9-12-11-8-5-4-6-14-7-13(8)9/h4-7H2,1-3H3
InChIKeyUAVONDOZPUEMJE-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.50
Rot. Bonds

About 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine

3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine (PubChem CID 59825819) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine.

Molecular Properties

Compound Name3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine
PubChem CID59825819
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine
SMILESCC(C)(C)c1nnc2n1COCCC2
InChIInChI=1S/C10H17N3O/c1-10(2,3)9-12-11-8-5-4-6-14-7-13(8)9/h4-7H2,1-3H3
InChIKeyUAVONDOZPUEMJE-UHFFFAOYSA-N
XLogP1.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine?
The IUPAC name of 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine (CID 59825819) is 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine.
What is the SMILES notation for 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine?
The canonical SMILES for 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine is CC(C)(C)c1nnc2n1COCCC2.
What is the InChIKey of 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine?
The InChIKey is UAVONDOZPUEMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-10(2,3)9-12-11-8-5-4-6-14-7-13(8)9/h4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine?
3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine has a molecular weight of 195.27 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-c][1,3]oxazepine is sourced from PubChem (CID 59825819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).