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Chemical ID: 5399998
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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