lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate

C6H8LiN3O2 — CID 138039701

IUPAClithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCC(C)(C(=O)[O-])c1ncn[nH]1.[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-6(2,5(10)11)4-7-3-8-9-4;/h3H,1-2H3,(H,10,11)(H,7,8,9);/q;+1/p-1
InChIKeyCEWCNHDHRBRYQP-UHFFFAOYSA-M
MW161.09 g/mol
LogP-4.16
Rot. Bonds2

About lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate

lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 138039701) has the molecular formula C6H8LiN3O2 and a molecular weight of 161.09 g/mol. Its IUPAC name is lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Namelithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID138039701
Molecular FormulaC6H8LiN3O2
Molecular Weight161.09 g/mol
Exact Mass161.08
IUPAC Namelithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCC(C)(C(=O)[O-])c1ncn[nH]1.[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-6(2,5(10)11)4-7-3-8-9-4;/h3H,1-2H3,(H,10,11)(H,7,8,9);/q;+1/p-1
InChIKeyCEWCNHDHRBRYQP-UHFFFAOYSA-M
XLogP-4.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.09
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate (CID 138039701) is lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate is CC(C)(C(=O)[O-])c1ncn[nH]1.[Li+].
What is the InChIKey of lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is CEWCNHDHRBRYQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O2.Li/c1-6(2,5(10)11)4-7-3-8-9-4;/h3H,1-2H3,(H,10,11)(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 161.09 g/mol, XLogP of -4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 138039701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).