ChemDB: Chemical Search
Download
Chemical ID: 5304276
Chemical ID:
5304276
Name [?]:
4-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)C#N
InChi [?]:
InChI=1/C24H20N4OS/c1-17-3-9-20(10-4-17)23-26-27-24(28(23)21-11-13-22(29-2)14-12-21)30-16-19-7-5-18(15-25)6-8-19/h3-14H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,25,27,24,28,4,6,14,18,15,17,29,22,2,26,23,5,13,16,8,11,30,9,10,12,19,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCNNCNCCCCCCOCSCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s26;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0806 |
Area: | 655.611 |
Solvation: | -3.30969 |
Coulombic: | -26.417 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.14 |
LogP (Chemaxon): | 5.65 |
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 |
---|