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1138011-23-0 | 1H-1,2,4-Triazole, 1-[4-(bromomethyl)phenyl]-, hydrobromide, hydrate (1:?:?)
CAS No: 1138011-23-0 Catalog No: AG0009QJ MDL No:MFCD04113600
Product Description
Catalog Number:
AG0009QJ
Chemical Name:
1H-1,2,4-Triazole, 1-[4-(bromomethyl)phenyl]-, hydrobromide, hydrate (1:?:?)
CAS Number:
1138011-23-0
Molecular Formula:
C9H11Br2N3O
Molecular Weight:
337.0111
MDL Number:
MFCD04113600
IUPAC Name:
1-[4-(bromomethyl)phenyl]-1,2,4-triazole;hydrate;hydrobromide
InChI:
InChI=1S/C9H8BrN3.BrH.H2O/c10-5-8-1-3-9(4-2-8)13-7-11-6-12-13;;/h1-4,6-7H,5H2;1H;1H2
InChI Key:
DNAWJHAKVANTPG-UHFFFAOYSA-N
SMILES:
BrCc1ccc(cc1)n1ncnc1.O.Br
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.925g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
337.015g/mol
Monoisotopic Mass:
334.927g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
31.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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