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Chemical ID: 5551797
Chemical ID:
5551797
Name [?]:
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
COCCCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H19ClFN3O2S/c1-27-12-2-11-25-19(15-3-7-16(21)8-4-15)23-24-20(25)28-13-18(26)14-5-9-17(22)10-6-14/h3-10H,2,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,23,27,16,20,24,26,17,19,5,3,12,15,22,25,18,13,7,10,28,21,8,9,6,14,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCNCNNCSCCOCCCCCCFCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7719 |
Area: | 647.862 |
Solvation: | -5.42466 |
Coulombic: | -33.1434 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.07 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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