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Chemical ID: 3637800
Chemical ID:
3637800
Name [?]:
2-[(5-benzyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)CSc2[nH]nc(n2)Cc3ccccc3
InChi [?]:
InChI=1/C19H20N4OS/c1-13-7-6-10-16(14(13)2)20-18(24)12-25-19-21-17(22-23-19)11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,23,22,24,4,3,21,25,5,19,12,2,7,20,6,17,10,14,9,18,16,15,11,13/E:(4,5)(8,9)/rA:25nCCCCCCCCNCOCSCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3894 |
Area: | 585.182 |
Solvation: | -3.24019 |
Coulombic: | -38.0874 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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