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89517-76-0 | 2-Pentanone, 3,3,4-trimethyl-1-(1H-1,2,4-triazol-1-yl)-
CAS No: 89517-76-0 Catalog No: AG0040PH MDL No:
Product Description
Catalog Number:
AG0040PH
Chemical Name:
2-Pentanone, 3,3,4-trimethyl-1-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89517-76-0
Molecular Formula:
C10H17N3O
Molecular Weight:
195.2615
IUPAC Name:
3,3,4-trimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
InChI:
InChI=1S/C10H17N3O/c1-8(2)10(3,4)9(14)5-13-7-11-6-12-13/h6-8H,5H2,1-4H3
InChI Key:
IXFRCIXTCOGSAK-UHFFFAOYSA-N
SMILES:
CC(C(C(=O)Cn1ncnc1)(C)C)C
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.137g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.266g/mol
Monoisotopic Mass:
195.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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