Home Carboxys 1H-1,2,3-Triazole-4,5-dicarboxylic acid dimethyl ester

1H-1,2,3-Triazole-4,5-dicarboxylic acid dimethyl ester

CAS No.:
707-94-8
Catalog Number:
AG00FSIL
Molecular Formula:
C6H7N3O4
Molecular Weight:
185.1375
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Product Description
Catalog Number:
AG00FSIL
Chemical Name:
1H-1,2,3-Triazole-4,5-dicarboxylic acid dimethyl ester
CAS Number:
707-94-8
Molecular Formula:
C6H7N3O4
Molecular Weight:
185.1375
MDL Number:
MFCD00205262
IUPAC Name:
dimethyl 2H-triazole-4,5-dicarboxylate
InChI:
InChI=1S/C6H7N3O4/c1-12-5(10)3-4(6(11)13-2)8-9-7-3/h1-2H3,(H,7,8,9)
InChI Key:
HNGGSWPHMZXFNN-UHFFFAOYSA-N
SMILES:
COC(=O)c1[nH]nnc1C(=O)OC
Properties
Complexity:
198  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.044g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
185.139g/mol
Monoisotopic Mass:
185.044g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
94.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties