lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C7H5LiN4O2 — CID 166000729

IUPAClithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cnc2nc(C(=O)[O-])nn2c1.[Li+]
InChIInChI=1S/C7H6N4O2.Li/c1-4-2-8-7-9-5(6(12)13)10-11(7)3-4;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyNJVXVWSLYSJZFL-UHFFFAOYSA-M
MW184.08 g/mol
LogP-4.20
Rot. Bonds1

About lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 166000729) has the molecular formula C7H5LiN4O2 and a molecular weight of 184.08 g/mol. Its IUPAC name is lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namelithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID166000729
Molecular FormulaC7H5LiN4O2
Molecular Weight184.08 g/mol
Exact Mass184.06
IUPAC Namelithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cnc2nc(C(=O)[O-])nn2c1.[Li+]
InChIInChI=1S/C7H6N4O2.Li/c1-4-2-8-7-9-5(6(12)13)10-11(7)3-4;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyNJVXVWSLYSJZFL-UHFFFAOYSA-M
XLogP-4.20
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.08
LogP ≤ 5-4.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,2,4)Triazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 1263650
6-Bromo-(1,2,4)triazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 542159
methyl 1-(pyrimidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 78953592
2-(6-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid
CID 45602033
Methyl 4-chloro-1-methyl-1H-pyrazolo[3,4-D]pyrimidine-6-carboxylate
CID 138110044
6-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
CID 124178474
Ethyl 6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 124178514
Methyl 1-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 134607505
1-(2,2-Difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 134607530
Methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 135122894
2-(2,2-Difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 135123236
1-(1,1-Difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 146198393

Frequently Asked Questions

What is the IUPAC name of lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 166000729) is lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cnc2nc(C(=O)[O-])nn2c1.[Li+].
What is the InChIKey of lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NJVXVWSLYSJZFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N4O2.Li/c1-4-2-8-7-9-5(6(12)13)10-11(7)3-4;/h2-3H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 184.08 g/mol, XLogP of -4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 166000729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).