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Chemical ID: 7286000
Chemical ID:
7286000
Name [?]:
1-(4-ethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)c2ccc(cc2)OCC)c3ccccc3
InChi [?]:
InChI=1/C21H23N3O2S/c1-4-24-20(17-9-7-6-8-10-17)22-23-21(24)27-15(3)19(25)16-11-13-18(14-12-16)26-5-2/h6-15H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,10,2,20,25,24,26,23,27,14,18,15,17,9,13,22,16,11,4,7,5,6,3,12,19,8/E:(7,8)(9,10)(11,12)(13,14)/rA:27cCCNCNNCSCCCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s20;s4;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6469 |
Area: | 611.652 |
Solvation: | -3.64436 |
Coulombic: | -30.5256 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.17 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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