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Chemical ID: 4789259
Chemical ID:
4789259
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccccc2)COc3ccccc3
InChi [?]:
InChI=1/C20H19N3O2S/c1-2-13-23-19(14-25-17-11-7-4-8-12-17)21-22-20(23)26-15-18(24)16-9-5-3-6-10-16/h2-12H,1,13-15H2
InChi Info:
AuxInfo=1/0/N:1,2,16,24,15,17,23,25,14,18,22,26,3,19,10,13,21,11,5,8,6,7,4,12,20,9/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCNCNNCSCCOCCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6251 |
Area: | 595.317 |
Solvation: | -4.25785 |
Coulombic: | -31.328 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 365.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.41 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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