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Chemical ID: 4455142
Chemical ID:
4455142
Name [?]:
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCc2ccc(cc2)C)c3ccc(cc3)N
InChi [?]:
InChI=1/C20H23N5OS/c1-3-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-13-18(26)22-12-15-6-4-14(2)5-7-15/h4-11H,3,12-13,21H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,2,16,18,15,19,22,26,23,25,13,9,17,14,21,24,10,4,7,27,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.719 |
Area: | 630.515 |
Solvation: | -3.04387 |
Coulombic: | -51.1966 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.496 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.72 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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