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Chemical ID: 7301633
Chemical ID:
7301633
Name [?]:
N-[(2-chlorophenyl)methyl]-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)NCc2ccccc2Cl)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H23ClN4O2S/c1-14(2)26-20(15-8-10-17(28-3)11-9-15)24-25-21(26)29-13-19(27)23-12-16-6-4-5-7-18(16)22/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,17,18,16,19,23,27,24,26,14,10,2,22,15,25,20,11,5,8,21,13,6,7,4,12,28,9/E:(1,2)(8,9)(10,11)/rA:29nCCCNCNNCSCCONCCCCCCCClCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;s5;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23ClN4O2S |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5867 |
Area: | 666.158 |
Solvation: | -4.06726 |
Coulombic: | -42.6342 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.952 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.09 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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