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Chemical ID: 5304615
Chemical ID:
5304615
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4
InChi [?]:
InChI=1/C24H22N4O2S/c1-2-15-28-22(16-30-19-11-4-3-5-12-19)26-27-24(28)31-17-23(29)25-21-14-8-10-18-9-6-7-13-20(18)21/h2-14H,1,15-17H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,22,21,16,23,17,27,31,20,15,3,24,10,18,26,19,14,5,11,8,13,6,7,4,12,25,9/E:(4,5)(11,12)/rA:31nCCCNCNNCSCCONCCCCCCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s5;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1208 |
Area: | 670.006 |
Solvation: | -4.6293 |
Coulombic: | -43.6785 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.09 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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