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Chemical ID: 3842210
Chemical ID:
3842210
Name [?]:
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2C)c3ccncc3)CC
InChi [?]:
InChI=1/C20H23N5OS/c1-4-14-7-6-8-15(5-2)18(14)22-17(26)13-27-20-24-23-19(25(20)3)16-9-11-21-12-10-16/h6-12H,4-5,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,19,2,26,5,4,6,21,25,22,24,12,3,7,20,10,8,17,14,23,9,16,15,18,11,13/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)/rA:27nCCCCCCCCNCOCSCNNCNCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s7;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6974 |
Area: | 614.233 |
Solvation: | -3.65841 |
Coulombic: | -37.2259 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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