lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate

C4H4LiN3O2 — CID 122236432

IUPAClithium 5-methyl-1H-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)[O-])n[nH]1.[Li+]
InChIInChI=1S/C4H5N3O2.Li/c1-2-5-3(4(8)9)7-6-2;/h1H3,(H,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyMNZVFHNNEYBLQZ-UHFFFAOYSA-M
MW133.04 g/mol
LogP-4.52
Rot. Bonds1

About lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate

lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 122236432) has the molecular formula C4H4LiN3O2 and a molecular weight of 133.04 g/mol. Its IUPAC name is lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namelithium 5-methyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID122236432
Molecular FormulaC4H4LiN3O2
Molecular Weight133.04 g/mol
Exact Mass133.05
IUPAC Namelithium 5-methyl-1H-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)[O-])n[nH]1.[Li+]
InChIInChI=1S/C4H5N3O2.Li/c1-2-5-3(4(8)9)7-6-2;/h1H3,(H,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyMNZVFHNNEYBLQZ-UHFFFAOYSA-M
XLogP-4.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.04
LogP ≤ 5-4.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate (CID 122236432) is lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)[O-])n[nH]1.[Li+].
What is the InChIKey of lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is MNZVFHNNEYBLQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2.Li/c1-2-5-3(4(8)9)7-6-2;/h1H3,(H,8,9)(H,5,6,7);/q;+1/p-1.
What are the key properties of lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate?
lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 133.04 g/mol, XLogP of -4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 122236432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).