N-[5-[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-3-CHLORO-A-(2,2-DIMETHYLPROPIONYL)-1H-1,2,4-TRIAZOL-1-ACETAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00886164

Structure

InChI Key ATJHJQBHCWMUBT-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(C(=O)C(C)(C)C)N2N=C(Cl)N=C2)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC
InChI
InChI=1/C35H47Cl2N5O4/c1-10-34(6,7)22-14-17-27(24(19-22)35(8,9)11-2)46-18-12-13-28(43)39-23-15-16-25(36)26(20-23)40-31(45)29(30(44)33(3,4)5)42-21-38-32(37)41-42/h14-17,19-21,29H,10-13,18H2,1-9H3,(H,39,43)(H,40,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H47Cl2N5O4
Molecular Weight 671.3
AlogP 9.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 122.19
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 60233-31-0
NORMAN SUSDAT
PubChem 108422
CONTENTS