ChemDB: Chemical Search
Download
Chemical ID: 5374272
Chemical ID:
5374272
Name [?]:
2-[[4-ethyl-5-[(2-fluorophenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc3ccccc3c2)CC(=O)Nc4ccccc4F
InChi [?]:
InChI=1/C24H22FN5O2S/c1-2-30-21(14-22(31)27-20-10-6-5-9-19(20)25)28-29-24(30)33-15-23(32)26-18-12-11-16-7-3-4-8-17(16)13-18/h3-13H,2,14-15H2,1H3,(H,26,32)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,30,29,17,20,31,28,15,14,22,23,9,16,21,13,32,27,4,24,10,7,33,12,26,5,6,3,25,11,8/rA:33nCCNCNNCSCCONCCCCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s4;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22FN5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1733 |
Area: | 696.405 |
Solvation: | -5.2368 |
Coulombic: | -56.3352 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.528 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.22 |
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 |
---|