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Chemical ID: 3844554
Chemical ID:
3844554
Name [?]:
2-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)Sc2nnc(n2C)c3cccc(c3)C
InChi [?]:
InChI=1/C20H22N4OS/c1-13-8-10-17(11-9-13)21-19(25)15(3)26-20-23-22-18(24(20)4)16-7-5-6-14(2)12-16/h5-12,15H,1-4H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,26,12,19,22,23,21,3,7,4,6,25,2,24,11,20,5,17,9,14,8,16,15,18,10,13/E:(8,9)(10,11)/rA:26cCCCCCCCNCOCCSCNNCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2454 |
Area: | 597.161 |
Solvation: | -2.68361 |
Coulombic: | -34.9725 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.7 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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