3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride

C9H16Cl2N4O — CID 155973738

IUPAC3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride
SMILESC1CN[C@@H](c2nnc3n2CCOC3)C1.Cl.Cl
InChIInChI=1S/C9H14N4O.2ClH/c1-2-7(10-3-1)9-12-11-8-6-14-5-4-13(8)9;;/h7,10H,1-6H2;2*1H/t7-;;/m1../s1
InChIKeyIRRHVDFSYBZMLK-XCUBXKJBSA-N
MW267.16 g/mol
LogP1.08
Rot. Bonds1

About 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride

3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride (PubChem CID 155973738) has the molecular formula C9H16Cl2N4O and a molecular weight of 267.16 g/mol. Its IUPAC name is 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride
PubChem CID155973738
Molecular FormulaC9H16Cl2N4O
Molecular Weight267.16 g/mol
Exact Mass266.07
IUPAC Name3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride
SMILESC1CN[C@@H](c2nnc3n2CCOC3)C1.Cl.Cl
InChIInChI=1S/C9H14N4O.2ClH/c1-2-7(10-3-1)9-12-11-8-6-14-5-4-13(8)9;;/h7,10H,1-6H2;2*1H/t7-;;/m1../s1
InChIKeyIRRHVDFSYBZMLK-XCUBXKJBSA-N
XLogP1.08
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride?
The IUPAC name of 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride (CID 155973738) is 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride.
What is the SMILES notation for 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride?
The canonical SMILES for 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride is C1CN[C@@H](c2nnc3n2CCOC3)C1.Cl.Cl.
What is the InChIKey of 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride?
The InChIKey is IRRHVDFSYBZMLK-XCUBXKJBSA-N. The full InChI is InChI=1S/C9H14N4O.2ClH/c1-2-7(10-3-1)9-12-11-8-6-14-5-4-13(8)9;;/h7,10H,1-6H2;2*1H/t7-;;/m1../s1.
What are the key properties of 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride?
3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride has a molecular weight of 267.16 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 155973738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).