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15625-88-4 | Ethanone, 1-(1H-1,2,4-triazol-1-yl)-
CAS No: 15625-88-4 Catalog No: AG001OMS MDL No:MFCD18807045
Product Description
Catalog Number:
AG001OMS
Chemical Name:
Ethanone, 1-(1H-1,2,4-triazol-1-yl)-
CAS Number:
15625-88-4
Molecular Formula:
C4H5N3O
Molecular Weight:
111.1020
MDL Number:
MFCD18807045
IUPAC Name:
1-(1,2,4-triazol-1-yl)ethanone
InChI:
InChI=1S/C4H5N3O/c1-4(8)7-3-5-2-6-7/h2-3H,1H3
InChI Key:
GLGDTYAVPSJOSQ-UHFFFAOYSA-N
SMILES:
CC(=O)n1cncn1
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
111.043g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
111.104g/mol
Monoisotopic Mass:
111.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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