Chemical ID: 4788218

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3ccccc3
Chemical ID:
4788218
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3ccccc3
InChi [?]:
InChI=1/C22H26N4OS/c1-4-16(3)17-11-13-19(14-12-17)23-20(27)15-28-22-25-24-21(26(22)5-2)18-9-7-6-8-10-18/h6-14,16H,4-5,15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,22,4,2,21,26,25,27,24,28,6,10,7,9,14,3,5,23,8,12,19,16,11,18,17,20,13,15/E:(7,8)(9,10)(11,12)(13,14)/rA:28cCCCCCCCCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s19;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:13.3097
Area:645.515
Solvation:-2.82816
Coulombic:-35.5582
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:394.534
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.93
LogP (Chemaxon):5.23

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