lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate

C5H6LiN3O2 — CID 138040716

IUPAClithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCn1cnnc1CC(=O)[O-].[Li+]
InChIInChI=1S/C5H7N3O2.Li/c1-8-3-6-7-4(8)2-5(9)10;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyOCYBJMPMUXFJAU-UHFFFAOYSA-M
MW147.06 g/mol
LogP-4.89
Rot. Bonds2

About lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate

lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate (PubChem CID 138040716) has the molecular formula C5H6LiN3O2 and a molecular weight of 147.06 g/mol. Its IUPAC name is lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namelithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate
PubChem CID138040716
Molecular FormulaC5H6LiN3O2
Molecular Weight147.06 g/mol
Exact Mass147.06
IUPAC Namelithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCn1cnnc1CC(=O)[O-].[Li+]
InChIInChI=1S/C5H7N3O2.Li/c1-8-3-6-7-4(8)2-5(9)10;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyOCYBJMPMUXFJAU-UHFFFAOYSA-M
XLogP-4.89
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.06
LogP ≤ 5-4.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate (CID 138040716) is lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate is Cn1cnnc1CC(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is OCYBJMPMUXFJAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7N3O2.Li/c1-8-3-6-7-4(8)2-5(9)10;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 147.06 g/mol, XLogP of -4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(4-methyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 138040716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).