Chemical ID: 5466157

C=CCn1c(nnc1SCC(=O)N(CCC#N)c2ccccc2)COc3ccccc3
Chemical ID:
5466157
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenyl-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)N(CCC#N)c2ccccc2)COc3ccccc3
InChi [?]:
InChI=1/C23H23N5O2S/c1-2-15-28-21(17-30-20-12-7-4-8-13-20)25-26-23(28)31-18-22(29)27(16-9-14-24)19-10-5-3-6-11-19/h2-8,10-13H,1,9,15-18H2
InChi Info:
AuxInfo=1/0/N:1,2,21,29,20,22,28,30,15,19,23,27,31,16,3,14,24,10,18,26,5,11,8,17,6,7,13,4,12,25,9/E:(5,6)(7,8)(10,11)(12,13)/rA:31nCCCNCNNCSCCONCCCNCCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;t16;s13;s18;d19;s20;d21;d18s22;s5;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23N5O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.9929
Area:701.872
Solvation:-5.55388
Coulombic:-39.7724
Bond Count [?]
All:33
Single:22
Double:10
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:433.527
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.62
LogP (Chemaxon):3.36

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Descriptor Annotations

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