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Home > Boronic Acids > 850568-29-5
850568-29-5 | (4-((4H-1,2,4-Triazol-4-yl)carbamoyl)phenyl)boronic acid hydrochloride
CAS No: 850568-29-5 Catalog No: AG004PBZ MDL No:MFCD06659880
Product Description
Catalog Number:
AG004PBZ
Chemical Name:
(4-((4H-1,2,4-Triazol-4-yl)carbamoyl)phenyl)boronic acid hydrochloride
CAS Number:
850568-29-5
Molecular Formula:
C9H10BClN4O3
Molecular Weight:
268.4647
MDL Number:
MFCD06659880
IUPAC Name:
[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]boronic acid;hydrochloride
InChI:
InChI=1S/C9H9BN4O3.ClH/c15-9(13-14-5-11-12-6-14)7-1-3-8(4-2-7)10(16)17;/h1-6,16-17H,(H,13,15);1H
InChI Key:
IXWODWOBVITHOD-UHFFFAOYSA-N
SMILES:
OB(c1ccc(cc1)C(=O)Nn1cnnc1)O.Cl
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.053g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
268.464g/mol
Monoisotopic Mass:
268.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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