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Chemical ID: 7276085
Chemical ID:
7276085
Name [?]:
N-(4-ethoxyphenyl)-2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)c3ccncc3
InChi [?]:
InChI=1/C20H23N5O2S/c1-3-13-25-19(15-9-11-21-12-10-15)23-24-20(25)28-14-18(26)22-16-5-7-17(8-6-16)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,22,2,21,15,19,16,18,24,28,25,27,3,10,23,14,17,11,5,8,26,13,6,7,4,12,20,9/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCNCNNCSCCONCCCCCCOCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s5;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5O2S |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3325 |
Area: | 638.355 |
Solvation: | -4.62639 |
Coulombic: | -44.0989 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.4 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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