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Chemical ID: 7532845
Chemical ID:
7532845
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2C#N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClN5OS/c1-2-25-18(13-7-9-15(20)10-8-13)23-24-19(25)27-12-17(26)22-16-6-4-3-5-14(16)11-21/h3-10H,2,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,22,26,23,25,19,9,21,18,24,13,10,4,7,27,20,12,5,6,3,11,8/E:(7,8)(9,10)/rA:27nCCNCNNCSCCONCCCCCCCNCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;t19;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN5OS |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.7452 |
Area: | 627.979 |
Solvation: | -2.95431 |
Coulombic: | -38.1096 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.73 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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