ChemDB: Chemical Search
Download
Chemical ID: 6183068
Chemical ID:
6183068
Name [?]:
N-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4
InChi [?]:
InChI=1/C28H28N4O2S/c1-28(2,3)22-16-14-21(15-17-22)26(34)29-18-25-30-31-27(32(25)23-12-8-5-9-13-23)35-19-24(33)20-10-6-4-7-11-20/h4-17H,18-19H2,1-3H3,(H,29,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,33,23,32,34,22,24,31,35,21,25,7,9,6,10,14,27,30,8,5,20,28,15,11,18,2,13,16,17,19,29,12,26/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:35nCCCCCCCCCCCONCCNNCNCCCCCCSCCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N4O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3251 |
Area: | 763.471 |
Solvation: | -3.76165 |
Coulombic: | -45.7605 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 484.614 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.67 |
LogP (Chemaxon): | 4.96 |
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 |
---|