ChemDB: Chemical Search
Download
Chemical ID: 3851266
Chemical ID:
3851266
Name [?]:
N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3c(c(c(s3)C)C)C#N
InChi [?]:
InChI=1/C20H21N5O2S2/c1-12-6-5-7-15(8-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,15,4,3,5,7,28,9,17,2,23,24,6,22,10,18,21,13,29,20,11,12,14,19,8,16,25/rA:29nCCCCCCCOCCNNCNCSCCONCCCCSCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s23;s22;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1953 |
Area: | 681.068 |
Solvation: | -4.83138 |
Coulombic: | -42.7873 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.13 |
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 |
---|