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

C4H3BrLiN3O2 — CID 155973350

IUPAClithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C4H4BrN3O2.Li/c1-8-2(3(9)10)6-4(5)7-8;/h1H3,(H,9,10);/q;+1/p-1
InChIKeyKTCLCLBSDFOONC-UHFFFAOYSA-M
MW211.93 g/mol
LogP-4.05
Rot. Bonds1

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

lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 155973350) has the molecular formula C4H3BrLiN3O2 and a molecular weight of 211.93 g/mol. Its IUPAC name is lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namelithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID155973350
Molecular FormulaC4H3BrLiN3O2
Molecular Weight211.93 g/mol
Exact Mass210.96
IUPAC Namelithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C4H4BrN3O2.Li/c1-8-2(3(9)10)6-4(5)7-8;/h1H3,(H,9,10);/q;+1/p-1
InChIKeyKTCLCLBSDFOONC-UHFFFAOYSA-M
XLogP-4.05
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.93
LogP ≤ 5-4.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 74890140
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
lithium(1+) 3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 169162817
sodium 1-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 162787523
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
CID 51063857

Frequently Asked Questions

What is the IUPAC name of lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate (CID 155973350) is lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate is Cn1nc(Br)nc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is KTCLCLBSDFOONC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4BrN3O2.Li/c1-8-2(3(9)10)6-4(5)7-8;/h1H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 211.93 g/mol, XLogP of -4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 155973350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).