Home Other Building Blocks 1-(1H-1,2,4-triazol-1-yl)butan-2-one

1-(1H-1,2,4-triazol-1-yl)butan-2-one

CAS No.:
1249221-66-6
Catalog Number:
AG01BGGZ
Molecular Formula:
C6H9N3O
Molecular Weight:
139.1552
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Product Description
Catalog Number:
AG01BGGZ
Chemical Name:
1-(1H-1,2,4-triazol-1-yl)butan-2-one
CAS Number:
1249221-66-6
Molecular Formula:
C6H9N3O
Molecular Weight:
139.1552
MDL Number:
MFCD16166783
IUPAC Name:
1-(1,2,4-triazol-1-yl)butan-2-one
InChI:
InChI=1S/C6H9N3O/c1-2-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChI Key:
LHTJITWSNBQNJM-UHFFFAOYSA-N
SMILES:
CCC(=O)Cn1cncn1
Properties
Complexity:
126  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.075g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.158g/mol
Monoisotopic Mass:
139.075g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  
Properties