ChemDB: Chemical Search
Download
Chemical ID: 7372193
Chemical ID:
7372193
Name [?]:
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2C)SCC(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C23H27N3O3S/c1-23(2,3)17-10-7-15(8-11-17)21-24-25-22(26(21)4)30-14-18(27)16-9-12-19(28-5)20(13-16)29-6/h7-13H,14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,30,28,7,9,22,6,10,23,26,18,8,21,5,19,24,25,11,14,2,12,13,15,20,29,27,17/E:(1,2,3)(7,8)(10,11)/rA:30nCCCCCCCCCCCNNCNCSCCOCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3S |
All Atoms: | 57 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7136 |
Area: | 673.122 |
Solvation: | -6.11443 |
Coulombic: | -35.7559 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.5 |
LogP (Chemaxon): | 4.4 |
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 |
---|