ChemDB: Chemical Search
Download
Chemical ID: 3848160
Chemical ID:
3848160
Name [?]:
benzyl 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2C3CCCCC3)SCC(=O)OCc4ccccc4
InChi [?]:
InChI=1/C24H27N3O2S/c28-23(29-17-20-12-6-2-7-13-20)18-30-24-26-25-22(16-19-10-4-1-5-11-19)27(24)21-14-8-3-9-15-21/h1-2,4-7,10-13,21H,3,8-9,14-18H2
InChi Info:
AuxInfo=1/0/N:1,28,16,2,6,27,29,15,17,3,5,26,30,14,18,7,24,20,4,25,13,8,21,11,9,10,12,22,23,19/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCCNNCNCCCCCCSCCOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s13s17;s11;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5775 |
Area: | 664.194 |
Solvation: | -3.02733 |
Coulombic: | -34.0354 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.85 |
LogP (Chemaxon): | 4.99 |
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 |
---|