ChemDB: Chemical Search
Download
Chemical ID: 7318496
Chemical ID:
7318496
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-propanamide
SMILES [?]:
CC(C(=O)NC1CCCCC1)Sc2nnc(n2CC=C)c3ccccc3
InChi [?]:
InChI=1/C20H26N4OS/c1-3-14-24-18(16-10-6-4-7-11-16)22-23-20(24)26-15(2)19(25)21-17-12-8-5-9-13-17/h3-4,6-7,10-11,15,17H,1,5,8-9,12-14H2,2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:20,1,19,24,9,23,25,8,10,22,26,7,11,18,2,21,6,16,3,13,5,15,14,17,4,12/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCCONCCCCCCSCNNCNCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N4OS |
All Atoms: | 52 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5772 |
Area: | 596.854 |
Solvation: | -2.34411 |
Coulombic: | -37.6031 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.7 |
LogP (Chemaxon): | 4.0 |
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 |
---|