ChemDB: Chemical Search
Download
Chemical ID: 6455813
Chemical ID:
6455813
Name [?]:
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN4OS/c1-20(2,3)22-17(26)13-27-19-24-23-18(14-9-11-15(21)12-10-14)25(19)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,16,20,22,26,23,25,8,21,24,15,6,13,10,2,27,5,12,11,14,7,9/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCNCOCSCNNCNCCCCCCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4207 |
Area: | 589.155 |
Solvation: | -3.30817 |
Coulombic: | -38.4617 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.99 |
LogP (Chemaxon): | 3.52 |
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 |
---|