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Home > Boronic Acids > 871333-05-0
871333-05-0 | (3-((1H-1,2,4-Triazol-3-yl)carbamoyl)phenyl)boronic acid
CAS No: 871333-05-0 Catalog No: AG004TMY MDL No:MFCD07363798
Product Description
Catalog Number:
AG004TMY
Chemical Name:
(3-((1H-1,2,4-Triazol-3-yl)carbamoyl)phenyl)boronic acid
CAS Number:
871333-05-0
Molecular Formula:
C9H9BN4O3
Molecular Weight:
232.0038
MDL Number:
MFCD07363798
IUPAC Name:
[3-(1H-1,2,4-triazol-5-ylcarbamoyl)phenyl]boronic acid
InChI:
InChI=1S/C9H9BN4O3/c15-8(13-9-11-5-12-14-9)6-2-1-3-7(4-6)10(16)17/h1-5,16-17H,(H2,11,12,13,14,15)
InChI Key:
JXMAEIBAKRAGBL-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)B(O)O)Nc1n[nH]cn1
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
232.006g/mol
Monoisotopic Mass:
232.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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