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15777-61-4 | 1H-1,2,4-Triazole, 5-bromo-3-methoxy-
CAS No: 15777-61-4 Catalog No: AG001PPG MDL No:MFCD19982760
Product Description
Catalog Number:
AG001PPG
Chemical Name:
1H-1,2,4-Triazole, 5-bromo-3-methoxy-
CAS Number:
15777-61-4
Molecular Formula:
C3H4BrN3O
Molecular Weight:
177.9874
MDL Number:
MFCD19982760
IUPAC Name:
5-bromo-3-methoxy-1H-1,2,4-triazole
InChI:
InChI=1S/C3H4BrN3O/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChI Key:
GZNWPBNTUMRPCL-UHFFFAOYSA-N
SMILES:
COc1n[nH]c(n1)Br
Properties
Complexity:
80.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.954g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.989g/mol
Monoisotopic Mass:
176.954g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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