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Chemical ID: 3874000
Chemical ID:
3874000
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(cc(c2)OC)OC)Cc3ccccc3
InChi [?]:
InChI=1/C20H22N4O3S/c1-24-18(9-14-7-5-4-6-8-14)22-23-20(24)28-13-19(25)21-15-10-16(26-2)12-17(11-15)27-3/h4-8,10-12H,9,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,21,26,25,27,24,28,22,17,13,15,8,23,12,16,14,3,9,6,11,4,5,2,10,18,20,7/E:(2,3)(5,6)(7,8)(10,11)(16,17)(26,27)/rA:28nCNCNNCSCCONCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s14;s20;s3;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82842 |
Area: | 630.064 |
Solvation: | -5.92318 |
Coulombic: | -45.6065 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.17 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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