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Chemical ID: 5300217
Chemical ID:
5300217
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)COc3ccccc3)C
InChi [?]:
InChI=1/C22H24N4O2S/c1-4-13-26-19(14-28-18-11-6-5-7-12-18)24-25-22(26)29-15-20(27)23-21-16(2)9-8-10-17(21)3/h4-12H,1,13-15H2,2-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:20,1,29,19,26,25,27,4,3,5,24,28,18,21,11,2,6,23,16,9,7,13,8,15,14,17,10,22,12/E:(2,3)(6,7)(9,10)(11,12)(16,17)/rA:29nCCCCCCCNCOCSCNNCNCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8845 |
Area: | 656.609 |
Solvation: | -4.53072 |
Coulombic: | -42.3719 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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