Chemical ID: 4378153

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)c3ccc(c(c3)Cl)Cl
Chemical ID:
4378153
Name [?]:
N-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C18H15Cl3N4OS/c1-2-25-17(11-3-8-14(20)15(21)9-11)23-24-18(25)27-10-16(26)22-13-6-4-12(19)5-7-13/h3-9H,2,10H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,21,15,17,14,18,22,25,9,20,16,13,23,24,10,4,7,19,27,26,12,5,6,3,11,8/E:(4,5)(6,7)/rA:27nCCNCNNCSCCONCCCCCCClCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15Cl3N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.4349
Area:654.146
Solvation:-2.91874
Coulombic:-34.6759
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:441.762
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.82
LogP (Chemaxon):5.19

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Descriptor Annotations

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