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68228-45-5 | 1H-1,2,4-Triazole, 1-(1-oxopropyl)-
CAS No: 68228-45-5 Catalog No: AG005LOV MDL No:
Product Description
Catalog Number:
AG005LOV
Chemical Name:
1H-1,2,4-Triazole, 1-(1-oxopropyl)-
CAS Number:
68228-45-5
Molecular Formula:
C5H7N3O
Molecular Weight:
125.1286
IUPAC Name:
1-(1,2,4-triazol-1-yl)propan-1-one
InChI:
InChI=1S/C5H7N3O/c1-2-5(9)8-4-6-3-7-8/h3-4H,2H2,1H3
InChI Key:
WSZOXJDRVYDDKG-UHFFFAOYSA-N
SMILES:
CCC(=O)n1cncn1
Properties
Complexity:
115
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
125.059g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
125.131g/mol
Monoisotopic Mass:
125.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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