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Chemical ID: 3849361
Chemical ID:
3849361
Name [?]:
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H24N4O3S/c1-5-14-6-9-16(10-7-14)22-19(26)13-29-21-24-23-20(25(21)2)15-8-11-17(27-3)18(12-15)28-4/h6-12H,5,13H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,29,27,2,4,8,21,5,7,22,25,12,3,20,6,23,24,10,17,14,9,16,15,18,11,28,26,13/E:(6,7)(9,10)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90123 |
Area: | 652.276 |
Solvation: | -6.40566 |
Coulombic: | -46.5974 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 412.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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