Chemical ID: 7293338

Cc1nnc(n1c2ccccc2)SCC(=O)N(Cc3ccccc3)C(C)(C)C
Chemical ID:
7293338
Name [?]:
N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
Cc1nnc(n1c2ccccc2)SCC(=O)N(Cc3ccccc3)C(C)(C)C
InChi [?]:
InChI=1/C22H26N4OS/c1-17-23-24-21(26(17)19-13-9-6-10-14-19)28-16-20(27)25(22(2,3)4)15-18-11-7-5-8-12-18/h5-14H,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,22,10,21,23,9,11,20,24,8,12,18,14,2,19,7,15,5,25,3,4,17,6,16,13/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNNCNCCCCCCSCCONCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4OS
All Atoms:54
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.558
Area:610.025
Solvation:-2.69267
Coulombic:-29.9566
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:394.534
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.97
LogP (Chemaxon):3.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue