ChemDB: Chemical Search
Download
Chemical ID: 5503499
Chemical ID:
5503499
Name [?]:
3-amino-2-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-but-2-enenitrile
SMILES [?]:
CC(=C(C#N)C(=O)CSc1nnc(n1C2CCCCC2)c3ccccc3F)N
InChi [?]:
InChI=1/C20H22FN5OS/c1-13(23)16(11-22)18(27)12-28-20-25-24-19(15-9-5-6-10-17(15)21)26(20)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,12,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,23,24,16,20,22,25,4,8,2,15,21,3,26,6,13,10,27,5,28,12,11,14,7,9/E:(3,4)(7,8)/rA:28nCCCCNCOCSCNNCNCCCCCCCCCCCCFN/rB:s1;w2;s3;t4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s18;s15s19;s13;s21;d22;s23;d24;d21s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22FN5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.338 |
Area: | 610.953 |
Solvation: | -3.93577 |
Coulombic: | -43.9663 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.486 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.39 |
LogP (Chemaxon): | 3.04 |
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 |
---|