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1372711-70-0 | 2H-1,2,3-Triazole-4-carboxylic acid, 5-bromo-2-methyl-, methyl ester
CAS No: 1372711-70-0 Catalog No: AG001310 MDL No:MFCD23381101
Product Description
Catalog Number:
AG001310
Chemical Name:
2H-1,2,3-Triazole-4-carboxylic acid, 5-bromo-2-methyl-, methyl ester
CAS Number:
1372711-70-0
Molecular Formula:
C5H6BrN3O2
Molecular Weight:
220.0240
MDL Number:
MFCD23381101
IUPAC Name:
methyl 5-bromo-2-methyltriazole-4-carboxylate
InChI:
InChI=1S/C5H6BrN3O2/c1-9-7-3(4(6)8-9)5(10)11-2/h1-2H3
InChI Key:
BSHWJBSHZPLXDB-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(nc1Br)C
Properties
Complexity:
166
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.964g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.026g/mol
Monoisotopic Mass:
218.964g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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