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Chemical ID: 5308415
Chemical ID:
5308415
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCO3)c4cccc(c4)OC
InChi [?]:
InChI=1/C20H20N4O4S/c1-3-24-19(13-5-4-6-15(9-13)26-2)22-23-20(24)29-11-18(25)21-14-7-8-16-17(10-14)28-12-27-16/h4-10H,3,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,29,2,24,23,25,14,15,27,18,9,20,22,13,26,16,17,10,4,7,12,5,6,3,11,28,21,19,8/rA:29nCCNCNNCSCCONCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s4;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98596 |
Area: | 631.128 |
Solvation: | -5.79225 |
Coulombic: | -55.4919 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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