ChemDB: Chemical Search
Download
Chemical ID: 7250277
Chemical ID:
7250277
Name [?]:
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenyl-propanamide
SMILES [?]:
CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2C)c3ccc(cc3)F
InChi [?]:
InChI=1/C19H19FN4OS/c1-13(18(25)23(2)16-7-5-4-6-8-16)26-19-22-21-17(24(19)3)14-9-11-15(20)12-10-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,6,19,10,9,11,8,12,21,25,22,24,2,20,23,7,17,3,14,26,16,15,5,18,4,13/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCCONCCCCCCCSCNNCNCCCCCCCF/rB:s1;s2;d3;s3;s5;s5;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19FN4OS |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5274 |
Area: | 572.496 |
Solvation: | -3.78498 |
Coulombic: | -33.52 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.13 |
LogP (Chemaxon): | 3.74 |
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 |
---|