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

C5H6BrN3O2 — CID 74890140

IUPACmethyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Br)nn1C
InChIInChI=1S/C5H6BrN3O2/c1-9-3(4(10)11-2)7-5(6)8-9/h1-2H3
InChIKeyNCYGUUBYLZQAOM-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.36
Rot. Bonds1

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

methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 74890140) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID74890140
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Namemethyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Br)nn1C
InChIInChI=1S/C5H6BrN3O2/c1-9-3(4(10)11-2)7-5(6)8-9/h1-2H3
InChIKeyNCYGUUBYLZQAOM-UHFFFAOYSA-N
XLogP0.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
methyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 16754334
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
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate (CID 74890140) is methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(Br)nn1C.
What is the InChIKey of methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is NCYGUUBYLZQAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-9-3(4(10)11-2)7-5(6)8-9/h1-2H3.
What are the key properties of methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate?
methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 220.03 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 74890140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).