Chemical ID: 6183120

CCCSc1nnc(n1c2cccc(c2)C)CNC(=O)c3c(cccc3Cl)F
Chemical ID:
6183120
Name [?]:
2-chloro-6-fluoro-N-[[4-(m-tolyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILES [?]:
CCCSc1nnc(n1c2cccc(c2)C)CNC(=O)c3c(cccc3Cl)F
InChi [?]:
InChI=1/C20H20ClFN4OS/c1-3-10-28-20-25-24-17(26(20)14-7-4-6-13(2)11-14)12-23-19(27)18-15(21)8-5-9-16(18)22/h4-9,11H,3,10,12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,16,2,12,24,13,11,25,23,3,15,17,14,10,26,22,8,21,19,5,27,28,18,7,6,9,20,4/rA:28nCCCSCNNCNCCCCCCCCNCOCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s10;d11;s12;d13;d10s14;s14;s8;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20ClFN4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.6854
Area:639.333
Solvation:-3.29795
Coulombic:-39.2113
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:418.916
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.73
LogP (Chemaxon):4.42

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