Chemical ID: 4460955

CC(C)Cn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccccc3
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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