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Chemical ID: 4377367
Chemical ID:
4377367
Name [?]:
1-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
c1cc(ccc1c2nnc(n2C3CCCCC3)SCC(=O)c4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2N3OS/c23-17-10-6-15(7-11-17)20(28)14-29-22-26-25-21(16-8-12-18(24)13-9-16)27(22)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2
InChi Info:
AuxInfo=1/0/N:15,14,16,13,17,23,27,1,5,24,26,2,4,19,22,6,25,3,12,20,7,10,28,29,8,9,11,21,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCNNCNCCCCCCSCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9932 |
Area: | 666.008 |
Solvation: | -2.65701 |
Coulombic: | -24.2373 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.393 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.19 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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