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Chemical ID: 3842471
Chemical ID:
3842471
Name [?]:
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccccc2)c3ccc(cc3)O
InChi [?]:
InChI=1/C19H20N4O2S/c1-3-23-17(14-9-11-16(24)12-10-14)21-22-19(23)26-13(2)18(25)20-15-7-5-4-6-8-15/h4-13,24H,3H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,10,2,17,16,18,15,19,21,25,22,24,9,20,14,23,4,11,7,13,5,6,3,26,12,8/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCNCNNCSCCCONCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s4;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.049 |
Area: | 584.599 |
Solvation: | -3.56595 |
Coulombic: | -50.5042 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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