Chemical ID: 6183082

CCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3cccc(c3)OC
Chemical ID:
6183082
Name [?]:
N-[[4-(3-chlorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxy-benzamide
SMILES [?]:
CCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-3-10-28-20-24-23-18(25(20)16-8-5-7-15(21)12-16)13-22-19(26)14-6-4-9-17(11-14)27-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,23,12,22,13,11,24,3,26,15,17,21,14,10,25,8,19,5,16,18,7,6,9,20,27,4/rA:28nCCCSCNNCNCCCCCCClCNCOCCCCCCOC/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;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21ClN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.9024
Area:662.284
Solvation:-3.65474
Coulombic:-43.1767
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:416.925
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.05
LogP (Chemaxon):3.56

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Descriptor Annotations

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