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Chemical ID: 4460955
Chemical ID:
4460955
Name [?]:
1-(4-chlorophenyl)-2-[(4-isobutyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILES [?]:
CC(C)Cn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C20H20ClN3OS/c1-14(2)12-24-19(16-6-4-3-5-7-16)22-23-20(24)26-13-18(25)15-8-10-17(21)11-9-15/h3-11,14H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,24,23,25,22,26,15,19,16,18,4,11,2,14,21,17,12,6,9,20,7,8,5,13,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCNCNNCSCCOCCCCCCClCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3588 |
Area: | 599.909 |
Solvation: | -2.6389 |
Coulombic: | -24.037 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.911 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.82 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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