ChemDB: Chemical Search
Download
Chemical ID: 4456122
Chemical ID:
4456122
Name [?]:
N-[1-[5-[(2,4-dimethylphenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methyl-propyl]benzamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)C)C(C(C)C)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H31N5O2S/c1-6-30-23(22(16(2)3)27-24(32)19-10-8-7-9-11-19)28-29-25(30)33-15-21(31)26-20-13-12-17(4)14-18(20)5/h7-14,16,22H,6,15H2,1-5H3,(H,26,31)(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,23,24,20,19,2,31,30,32,29,33,15,14,17,9,22,16,18,28,13,10,21,4,26,7,12,25,5,6,3,11,27,8/E:(2,3)(8,9)(10,11)/rA:33cCCNCNNCSCCONCCCCCCCCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7816 |
Area: | 732.171 |
Solvation: | -3.52263 |
Coulombic: | -56.6094 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 465.612 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.97 |
LogP (Chemaxon): | 3.98 |
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 |
---|