Chemical ID: 6183017

CCCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3ccccc3F
Chemical ID:
6183017
Name [?]:
N-[[5-butylsulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-fluoro-benzamide
SMILES [?]:
CCCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3ccccc3F
InChi [?]:
InChI=1/C20H20ClFN4OS/c1-2-3-11-28-20-25-24-18(26(20)15-8-6-7-14(21)12-15)13-23-19(27)16-9-4-5-10-17(16)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,25,13,14,12,23,26,4,16,18,15,11,22,27,9,20,6,17,28,19,8,7,10,21,5/rA:28nCCCCSCNNCNCCCCCCClCNCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s15;s9;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20ClFN4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.7445
Area:654.805
Solvation:-3.6256
Coulombic:-39.6445
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:418.916
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.86
LogP (Chemaxon):4.35

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