lithium 2-ethyl-1,2,4-triazole-3-carboxylate

C5H6LiN3O2 — CID 138040722

IUPAClithium 2-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCn1ncnc1C(=O)[O-].[Li+]
InChIInChI=1S/C5H7N3O2.Li/c1-2-8-4(5(9)10)6-3-7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyXJIIKOXXSFVCMN-UHFFFAOYSA-M
MW147.06 g/mol
LogP-4.33
Rot. Bonds2

About lithium 2-ethyl-1,2,4-triazole-3-carboxylate

lithium 2-ethyl-1,2,4-triazole-3-carboxylate (PubChem CID 138040722) has the molecular formula C5H6LiN3O2 and a molecular weight of 147.06 g/mol. Its IUPAC name is lithium 2-ethyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namelithium 2-ethyl-1,2,4-triazole-3-carboxylate
PubChem CID138040722
Molecular FormulaC5H6LiN3O2
Molecular Weight147.06 g/mol
Exact Mass147.06
IUPAC Namelithium 2-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCn1ncnc1C(=O)[O-].[Li+]
InChIInChI=1S/C5H7N3O2.Li/c1-2-8-4(5(9)10)6-3-7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyXJIIKOXXSFVCMN-UHFFFAOYSA-M
XLogP-4.33
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 ≤ 5-4.33
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 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 12888436
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701

Frequently Asked Questions

What is the IUPAC name of lithium 2-ethyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of lithium 2-ethyl-1,2,4-triazole-3-carboxylate (CID 138040722) is lithium 2-ethyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for lithium 2-ethyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for lithium 2-ethyl-1,2,4-triazole-3-carboxylate is CCn1ncnc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-ethyl-1,2,4-triazole-3-carboxylate?
The InChIKey is XJIIKOXXSFVCMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7N3O2.Li/c1-2-8-4(5(9)10)6-3-7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 2-ethyl-1,2,4-triazole-3-carboxylate?
lithium 2-ethyl-1,2,4-triazole-3-carboxylate has a molecular weight of 147.06 g/mol, XLogP of -4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-ethyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 138040722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).