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Chemical ID: 3851229
Chemical ID:
3851229
Name [?]:
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)COc4ccccc4
InChi [?]:
InChI=1/C24H22N4O2S/c1-27-22(17-30-21-15-9-4-10-16-21)25-26-24(27)31-18-23(29)28(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16H,17-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,21,29,14,16,20,22,28,30,13,17,19,23,27,31,24,8,12,18,26,3,9,6,4,5,2,11,10,25,7/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/rA:31nCNCNNCSCCONCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;d19;s20;d21;d18s22;s3;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4627 |
Area: | 674.87 |
Solvation: | -4.40906 |
Coulombic: | -38.1992 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.92 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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