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Chemical ID: 5313781
Chemical ID:
5313781
Name [?]:
2-[(5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CSc2[nH]c(nn2)Cc3ccccc3
InChi [?]:
InChI=1/C19H20N4OS/c1-13-8-9-16(10-14(13)2)20-18(24)12-25-19-21-17(22-23-19)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,23,22,24,21,25,3,4,6,19,12,2,7,20,5,16,10,14,9,15,17,18,11,13/E:(4,5)(6,7)/rA:25nCCCCCCCCNCOCSCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;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: | 11.4873 |
Area: | 590.208 |
Solvation: | -3.26785 |
Coulombic: | -37.2114 |
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: | 4.91 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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