3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine

C9H15N3O — CID 59825842

IUPAC3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
SMILESCC(C)(C)c1nnc2n1COCC2
InChIInChI=1S/C9H15N3O/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3
InChIKeyIAKWKEXLKGGLAW-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.11
Rot. Bonds

About 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine

3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine (PubChem CID 59825842) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine.

Molecular Properties

Compound Name3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
PubChem CID59825842
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
SMILESCC(C)(C)c1nnc2n1COCC2
InChIInChI=1S/C9H15N3O/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3
InChIKeyIAKWKEXLKGGLAW-UHFFFAOYSA-N
XLogP1.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine?
The IUPAC name of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine (CID 59825842) is 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine.
What is the SMILES notation for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine?
The canonical SMILES for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine is CC(C)(C)c1nnc2n1COCC2.
What is the InChIKey of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine?
The InChIKey is IAKWKEXLKGGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine?
3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine has a molecular weight of 181.24 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine is sourced from PubChem (CID 59825842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).