ChemDB: Chemical Search
Download
Chemical ID: 5479697
Chemical ID:
5479697
Name [?]:
1-(2,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CC1CCCCC1n2c(nnc2SCC(=O)c3ccc(cc3O)O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H27N3O4S/c1-15-5-3-4-6-20(15)27-23(16-7-10-18(31-2)11-8-16)25-26-24(27)32-14-22(30)19-12-9-17(28)13-21(19)29/h7-13,15,20,28-29H,3-6,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,4,5,3,6,26,30,19,27,29,18,21,14,2,25,20,28,17,7,22,15,9,12,10,11,8,24,23,16,31,13/E:(7,8)(10,11)/rA:32cCCCCCCCNCNNCSCCOCCCCCCOOCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s9;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.7824 |
Area: | 643.785 |
Solvation: | -6.31223 |
Coulombic: | -59.3185 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.555 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.77 |
LogP (Chemaxon): | 5.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|