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Chemical ID: 5408191
Chemical ID:
5408191
Name [?]:
N-(4-isopropylphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C22H26N4O2S/c1-15(2)17-9-11-18(12-10-17)23-21(27)14-29-22-25-24-20(26(22)4)13-28-19-8-6-5-7-16(19)3/h5-12,15H,13-14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:28,29,1,15,4,5,3,6,23,25,22,26,9,17,27,2,24,21,7,10,18,13,20,11,12,14,19,8,16/E:(1,2)(9,10)(11,12)/rA:29nCCCCCCCOCCNNCNCSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5033 |
Area: | 674.878 |
Solvation: | -4.36867 |
Coulombic: | -41.3099 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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