lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate

C6H6LiN3O3 — CID 138991496

IUPAClithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate
SMILESO=C([O-])c1nnc2n1CCOC2.[Li+]
InChIInChI=1S/C6H7N3O3.Li/c10-6(11)5-8-7-4-3-12-2-1-9(4)5;/h1-3H2,(H,10,11);/q;+1/p-1
InChIKeyDUZRWKMQPGQVGD-UHFFFAOYSA-M
MW175.07 g/mol
LogP-4.82
Rot. Bonds1

About lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate

lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate (PubChem CID 138991496) has the molecular formula C6H6LiN3O3 and a molecular weight of 175.07 g/mol. Its IUPAC name is lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate.

Molecular Properties

Compound Namelithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate
PubChem CID138991496
Molecular FormulaC6H6LiN3O3
Molecular Weight175.07 g/mol
Exact Mass175.06
IUPAC Namelithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate
SMILESO=C([O-])c1nnc2n1CCOC2.[Li+]
InChIInChI=1S/C6H7N3O3.Li/c10-6(11)5-8-7-4-3-12-2-1-9(4)5;/h1-3H2,(H,10,11);/q;+1/p-1
InChIKeyDUZRWKMQPGQVGD-UHFFFAOYSA-M
XLogP-4.82
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 5-4.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate?
The IUPAC name of lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate (CID 138991496) is lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate.
What is the SMILES notation for lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate?
The canonical SMILES for lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate is O=C([O-])c1nnc2n1CCOC2.[Li+].
What is the InChIKey of lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate?
The InChIKey is DUZRWKMQPGQVGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O3.Li/c10-6(11)5-8-7-4-3-12-2-1-9(4)5;/h1-3H2,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate?
lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate has a molecular weight of 175.07 g/mol, XLogP of -4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxylate is sourced from PubChem (CID 138991496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).