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Home > Bromides > 1855891-01-8
1855891-01-8 | methyl 3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
CAS No: 1855891-01-8 Catalog No: AG01FIME MDL No:
Product Description
Catalog Number:
AG01FIME
Chemical Name:
methyl 3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
CAS Number:
1855891-01-8
Molecular Formula:
C6H8BrN3O2
Molecular Weight:
234.0506
IUPAC Name:
methyl 3-(3-bromo-1,2,4-triazol-1-yl)propanoate
InChI:
InChI=1S/C6H8BrN3O2/c1-12-5(11)2-3-10-4-8-6(7)9-10/h4H,2-3H2,1H3
InChI Key:
VNOALJVQMMAUOV-UHFFFAOYSA-N
SMILES:
COC(=O)CCn1cnc(n1)Br
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.98g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.053g/mol
Monoisotopic Mass:
232.98g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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