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674287-63-9

674287-63-9 | 5-Bromo-1H-1,2,4-triazole-3-carboxylic acid

CAS No: 674287-63-9 Catalog No: AG0038HX MDL No:MFCD16996071

Product Description

Catalog Number:
AG0038HX
Chemical Name:
5-Bromo-1H-1,2,4-triazole-3-carboxylic acid
CAS Number:
674287-63-9
Molecular Formula:
C3H2BrN3O2
Molecular Weight:
191.9709
MDL Number:
MFCD16996071
IUPAC Name:
5-bromo-1H-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChI Key:
PDLIDTOGYMYMLD-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnc([nH]1)Br

Properties

Complexity:
130  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.933g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
191.972g/mol
Monoisotopic Mass:
190.933g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  

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