Chemical ID: 5399998

CCn1c(nnc1SCc2ccc(cc2)C)CNC(=O)c3ccc(cc3)OC
Chemical ID:
5399998
Name [?]:
N-[[4-ethyl-5-(p-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)C)CNC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H24N4O2S/c1-4-25-19(13-22-20(26)17-9-11-18(27-3)12-10-17)23-24-21(25)28-14-16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,16,28,2,12,14,11,15,22,26,23,25,17,9,13,10,21,24,4,19,7,18,5,6,3,20,27,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCNCNNCSCCCCCCCCCNCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3582
Area:649.603
Solvation:-3.88185
Coulombic:-43.1098
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:396.507
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.45
LogP (Chemaxon):3.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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