lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C6H4LiN5O2 — CID 138039682

IUPAClithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESNc1c(C(=O)[O-])cnc2ncnn12.[Li+]
InChIInChI=1S/C6H5N5O2.Li/c7-4-3(5(12)13)1-8-6-9-2-10-11(4)6;/h1-2H,7H2,(H,12,13);/q;+1/p-1
InChIKeyJHAAFUZIDKNYLG-UHFFFAOYSA-M
MW185.07 g/mol
LogP-4.93
Rot. Bonds1

About lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 138039682) has the molecular formula C6H4LiN5O2 and a molecular weight of 185.07 g/mol. Its IUPAC name is lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namelithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID138039682
Molecular FormulaC6H4LiN5O2
Molecular Weight185.07 g/mol
Exact Mass185.05
IUPAC Namelithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESNc1c(C(=O)[O-])cnc2ncnn12.[Li+]
InChIInChI=1S/C6H5N5O2.Li/c7-4-3(5(12)13)1-8-6-9-2-10-11(4)6;/h1-2H,7H2,(H,12,13);/q;+1/p-1
InChIKeyJHAAFUZIDKNYLG-UHFFFAOYSA-M
XLogP-4.93
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.07
LogP ≤ 5-4.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 138039682) is lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is Nc1c(C(=O)[O-])cnc2ncnn12.[Li+].
What is the InChIKey of lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JHAAFUZIDKNYLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N5O2.Li/c7-4-3(5(12)13)1-8-6-9-2-10-11(4)6;/h1-2H,7H2,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 185.07 g/mol, XLogP of -4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 138039682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).