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Chemical ID: 3844563
Chemical ID:
3844563
Name [?]:
2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)C)c3cccc(c3)C
InChi [?]:
InChI=1/C21H24N4OS/c1-5-25-19(17-8-6-7-15(3)13-17)23-24-21(25)27-16(4)20(26)22-18-11-9-14(2)10-12-18/h6-13,16H,5H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,27,10,2,23,24,22,16,18,15,19,26,17,25,9,21,14,4,11,7,13,5,6,3,12,8/E:(9,10)(11,12)/rA:27cCCNCNNCSCCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7386 |
Area: | 614.14 |
Solvation: | -2.61494 |
Coulombic: | -35.223 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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