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Chemical ID: 4456016
Chemical ID:
4456016
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)Cc3ccccc3
InChi [?]:
InChI=1/C20H22N4O2S/c1-3-24-18(12-15-8-5-4-6-9-15)22-23-20(24)27-14-19(25)21-16-10-7-11-17(13-16)26-2/h4-11,13H,3,12,14H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,20,2,25,24,26,15,23,27,14,16,21,18,9,22,13,17,4,10,7,12,5,6,3,11,19,8/E:(5,6)(8,9)/rA:27nCCNCNNCSCCONCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.816 |
Area: | 619.968 |
Solvation: | -4.6832 |
Coulombic: | -39.7809 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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