ChemDB: Chemical Search
Download
Chemical ID: 3845432
Chemical ID:
3845432
Name [?]:
N-(4-chlorophenyl)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21ClN4OS/c25-20-11-13-21(14-12-20)26-23(30)17-31-24-28-27-22(15-18-7-3-1-4-8-18)29(24)16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,16,18,3,5,15,19,27,29,26,30,7,13,21,4,14,28,25,8,22,11,31,24,9,10,12,23,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCNNCNCCCCCCCSCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;d15;s16;d17;d14s18;s11;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6469 |
Area: | 685.556 |
Solvation: | -3.49203 |
Coulombic: | -35.4099 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.969 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.43 |
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 |
---|