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Chemical ID: 7296594
Chemical ID:
7296594
Name [?]:
2-[[5-(3-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SC(C)C(=O)N)c3cccc(c3)OC
InChi [?]:
InChI=1/C19H20N4O2S/c1-12-7-9-15(10-8-12)23-18(14-5-4-6-16(11-14)25-3)21-22-19(23)26-13(2)17(20)24/h4-11,13H,1-3H3,(H2,20,24)
InChi Info:
AuxInfo=1/1/N:1,15,26,21,20,22,3,7,4,6,24,2,14,19,5,23,16,9,12,18,10,11,8,17,25,13/E:(7,8)(9,10)/rA:26cCCCCCCCNCNNCSCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s14;d16;s16;s9;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5175 |
Area: | 573.564 |
Solvation: | -3.82163 |
Coulombic: | -46.1648 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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