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141078-95-7 | 4H-1,2,4-Triazole, 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-
CAS No: 141078-95-7 Catalog No: AG001FUE MDL No:
Product Description
Catalog Number:
AG001FUE
Chemical Name:
4H-1,2,4-Triazole, 3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-
CAS Number:
141078-95-7
Molecular Formula:
C22H17Cl2N3O
Molecular Weight:
410.2959
IUPAC Name:
3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
InChI:
InChI=1S/C22H17Cl2N3O/c1-15-7-10-17(11-8-15)27-21(14-28-18-5-3-2-4-6-18)25-26-22(27)19-12-9-16(23)13-20(19)24/h2-13H,14H2,1H3
InChI Key:
KDEMFGLZHRTUIH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(nnc1c1ccc(cc1Cl)Cl)COc1ccccc1
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.075g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.298g/mol
Monoisotopic Mass:
409.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
39.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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