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894365-26-5 | 2,4-DIMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZALDEHYDE
CAS No: 894365-26-5 Catalog No: AG0044OM MDL No:MFCD07162613
Product Description
Catalog Number:
AG0044OM
Chemical Name:
2,4-DIMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZALDEHYDE
CAS Number:
894365-26-5
Molecular Formula:
C12H13N3O
Molecular Weight:
215.2511
MDL Number:
MFCD07162613
IUPAC Name:
2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)benzaldehyde
InChI:
InChI=1S/C12H13N3O/c1-9-3-10(2)12(6-16)4-11(9)5-15-8-13-7-14-15/h3-4,6-8H,5H2,1-2H3
InChI Key:
BXYIAQSNCWYCCG-UHFFFAOYSA-N
SMILES:
Cc1cc(C)c(cc1Cn1cncn1)C=O
Properties
Complexity:
246
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:
3
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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