lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate

C6H8LiN3O2 — CID 86812416

IUPAClithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)n1ncnc1C(=O)[O-].[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-4(2)9-5(6(10)11)7-3-8-9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeySADOXLQVTFPDCI-UHFFFAOYSA-M
MW161.09 g/mol
LogP-3.77
Rot. Bonds2

About lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate

lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 86812416) has the molecular formula C6H8LiN3O2 and a molecular weight of 161.09 g/mol. Its IUPAC name is lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namelithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID86812416
Molecular FormulaC6H8LiN3O2
Molecular Weight161.09 g/mol
Exact Mass161.08
IUPAC Namelithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)n1ncnc1C(=O)[O-].[Li+]
InChIInChI=1S/C6H9N3O2.Li/c1-4(2)9-5(6(10)11)7-3-8-9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeySADOXLQVTFPDCI-UHFFFAOYSA-M
XLogP-3.77
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.09
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 119031458
lithium(1+) ion 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 137951772
lithium 1-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 138040722

Frequently Asked Questions

What is the IUPAC name of lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate (CID 86812416) is lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate is CC(C)n1ncnc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is SADOXLQVTFPDCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O2.Li/c1-4(2)9-5(6(10)11)7-3-8-9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate?
lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 161.09 g/mol, XLogP of -3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-propan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 86812416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).