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Home Carboxys 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

CAS No.:
54698-60-1
Catalog Number:
AG00D86N
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$119
- +
5g
98%
In Stock USA
United States
$475
- +
Product Description
Catalog Number:
AG00D86N
Chemical Name:
1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CAS Number:
54698-60-1
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD06411557
IUPAC Name:
1-benzyl-5-methyltriazole-4-carboxylic acid
InChI:
InChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
InChI Key:
WIULYDQJIFTHIK-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnn(c1C)Cc1ccccc1
Properties
Complexity:
254  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid monohydrate. Acta crystallographica. Section E, Structure reports online 20090601
Properties