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Chemical ID: 5303898
Chemical ID:
5303898
Name [?]:
N-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2OC)OC)c3cccc(c3)OC
InChi [?]:
InChI=1/C21H24N4O4S/c1-5-25-20(14-7-6-8-15(11-14)27-2)23-24-21(25)30-13-19(26)22-17-10-9-16(28-3)12-18(17)29-4/h6-12H,5,13H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,30,22,20,2,25,24,26,15,14,28,17,9,23,27,16,13,18,10,4,7,12,5,6,3,11,29,21,19,8/rA:30nCCNCNNCSCCONCCCCCCOCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;s21;s4;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5043 |
Area: | 665.486 |
Solvation: | -6.13288 |
Coulombic: | -54.5379 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 428.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.7 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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