ChemDB: Chemical Search
Download
Chemical ID: 5296861
Chemical ID:
5296861
Name [?]:
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4cccc(c4)OC)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-17-8-9-18(2)20(14-17)16-31-25-27-26-24(19-6-5-7-23(15-19)30-4)28(25)21-10-12-22(29-3)13-11-21/h5-15H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,22,30,25,24,26,3,4,16,20,17,19,7,28,8,2,5,23,6,15,18,27,13,10,12,11,14,21,29,9/E:(10,11)(12,13)/rA:31nCCCCCCCCSCNNCNCCCCCCOCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3015 |
Area: | 663.528 |
Solvation: | -4.2867 |
Coulombic: | -29.4714 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.551 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.77 |
LogP (Chemaxon): | 6.04 |
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 |
---|