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81234-27-7 | 1-Propanone, 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS No: 81234-27-7 Catalog No: AG005F3E MDL No:MFCD25970420
Product Description
Catalog Number:
AG005F3E
Chemical Name:
1-Propanone, 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS Number:
81234-27-7
Molecular Formula:
C12H13N3O
Molecular Weight:
215.2511
MDL Number:
MFCD25970420
IUPAC Name:
1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
InChI:
InChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(16)6-7-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3
InChI Key:
QSIURIQTOHISBB-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCn1ncnc1
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.106g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.256g/mol
Monoisotopic Mass:
215.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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