Chemical ID: 6911766

c1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3Cl)Cl)C45CC6CC(C4)CC(C6)C5
Chemical ID:
6911766
Name [?]:
2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)-ethanone
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3Cl)Cl)C45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C26H25Cl2N3OS/c27-19-6-7-21(22(28)11-19)23(32)15-33-25-30-29-24(31(25)20-4-2-1-3-5-20)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18H,8-10,12-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,18,17,27,30,32,20,29,25,33,13,28,26,31,19,4,16,21,14,8,11,24,23,22,9,10,7,15,12/E:(2,3)(4,5)(8,9,10)(12,13,14)(16,17,18)/rA:33nCCCCCCNCNNCSCCOCCCCCCClClCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s19;s8;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25Cl2N3OS
All Atoms:58
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.935
Area:678.076
Solvation:-3.01691
Coulombic:-22.5664
Bond Count [?]
All:38
Single:29
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:498.468
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:9.17
LogP (Chemaxon):6.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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