ChemDB: Chemical Search
Download
Chemical ID: 5707012
Chemical ID:
5707012
Name [?]:
2-[[4-allyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CNC(=O)CSc1nnc(n1CC=C)COc2ccc(cc2)F
InChi [?]:
InChI=1/C18H23FN4O2S/c1-4-9-23-16(11-25-15-7-5-14(19)6-8-15)21-22-18(23)26-12-17(24)20-10-13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:17,1,3,16,22,24,21,25,15,4,18,8,2,23,20,13,6,10,26,5,12,11,14,7,19,9/E:(2,3)(5,6)(7,8)/rA:26nCCCCNCOCSCNNCNCCCCOCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23FN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6029 |
Area: | 625.257 |
Solvation: | -5.02856 |
Coulombic: | -45.5681 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 378.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.5 |
LogP (Chemaxon): | 2.73 |
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 |
---|