ChemDB: Chemical Search
Download
Chemical ID: 5430832
Chemical ID:
5430832
Name [?]:
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-isopropylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
CC(C)c1ccccc1n2c(nnc2SCc3ccc(c(c3)Cl)Cl)c4cccnc4
InChi [?]:
InChI=1/C23H20Cl2N4S/c1-15(2)18-7-3-4-8-21(18)29-22(17-6-5-11-26-13-17)27-28-23(29)30-14-16-9-10-19(24)20(25)12-16/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,27,26,5,8,18,19,28,22,30,16,2,17,25,4,20,21,9,11,14,24,23,29,12,13,10,15/E:(1,2)/rA:30nCCCCCCCCCNCNNCSCCCCCCCClClCCCCNC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s11;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20Cl2N4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.404 |
Area: | 657.832 |
Solvation: | -2.04184 |
Coulombic: | -21.5357 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.26 |
LogP (Chemaxon): | 6.53 |
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 |
---|