ChemDB: Chemical Search
Download
Chemical ID: 5887443
Chemical ID:
5887443
Name [?]:
N-(4-fluorophenyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILES [?]:
COc1cccc(c1)c2nnc(n2c3ccccc3)SCCCC(=O)Nc4ccc(cc4)F
InChi [?]:
InChI=1/C25H23FN4O2S/c1-32-22-10-5-7-18(17-22)24-28-29-25(30(24)21-8-3-2-4-9-21)33-16-6-11-23(31)27-20-14-12-19(26)13-15-20/h2-5,7-10,12-15,17H,6,11,16H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,5,22,6,15,19,4,23,29,31,28,32,21,8,7,30,27,14,3,24,9,12,33,26,10,11,13,25,2,20/E:(3,4)(8,9)(12,13)(14,15)/rA:33nCOCCCCCCCNNCNCCCCCCSCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23FN4O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5541 |
Area: | 705.177 |
Solvation: | -5.07535 |
Coulombic: | -45.2296 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.54 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.89 |
LogP (Chemaxon): | 5.24 |
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 |
---|