lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate

C6H8LiN3O2 — CID 155822257

IUPAClithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
SMILESCc1nc(CCC(=O)[O-])n[nH]1.[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);/q;+1/p-1
InChIKeyPTPRMIHCCVZKHE-UHFFFAOYSA-M
MW161.09 g/mol
LogP-4.20
Rot. Bonds3

About lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate

lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate (PubChem CID 155822257) has the molecular formula C6H8LiN3O2 and a molecular weight of 161.09 g/mol. Its IUPAC name is lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Namelithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
PubChem CID155822257
Molecular FormulaC6H8LiN3O2
Molecular Weight161.09 g/mol
Exact Mass161.08
IUPAC Namelithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
SMILESCc1nc(CCC(=O)[O-])n[nH]1.[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);/q;+1/p-1
InChIKeyPTPRMIHCCVZKHE-UHFFFAOYSA-M
XLogP-4.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.09
LogP ≤ 5-4.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate (CID 155822257) is lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate is Cc1nc(CCC(=O)[O-])n[nH]1.[Li+].
What is the InChIKey of lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate?
The InChIKey is PTPRMIHCCVZKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O2.Li/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate?
lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate has a molecular weight of 161.09 g/mol, XLogP of -4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 155822257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).