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Chemical ID: 5652813
Chemical ID:
5652813
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H15Cl2N3OS/c1-2-11-24-18(14-5-9-16(21)10-6-14)22-23-19(24)26-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,14,18,21,25,15,17,22,24,3,10,13,20,16,23,11,5,8,19,26,6,7,4,12,9/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCNCNNCSCCOCCCCCCClCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15Cl2N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7941 |
Area: | 621.027 |
Solvation: | -2.73162 |
Coulombic: | -24.905 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.98 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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