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141079-06-3 | 4H-1,2,4-Triazole, 3-[(4-chloro-3-methylphenoxy)methyl]-4,5-bis(4-methylphenyl)-
CAS No: 141079-06-3 Catalog No: AG001FVE MDL No:
Product Description
Catalog Number:
AG001FVE
Chemical Name:
4H-1,2,4-Triazole, 3-[(4-chloro-3-methylphenoxy)methyl]-4,5-bis(4-methylphenyl)-
CAS Number:
141079-06-3
Molecular Formula:
C24H22ClN3O
Molecular Weight:
403.9040
IUPAC Name:
3-[(4-chloro-3-methylphenoxy)methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole
InChI:
InChI=1S/C24H22ClN3O/c1-16-4-8-19(9-5-16)24-27-26-23(28(24)20-10-6-17(2)7-11-20)15-29-21-12-13-22(25)18(3)14-21/h4-14H,15H2,1-3H3
InChI Key:
VENINOCWWBMLFO-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(COc2ccc(c(c2)C)Cl)nnc1c1ccc(cc1)C
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.145g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.91g/mol
Monoisotopic Mass:
403.145g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
39.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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