Chemical ID: 6182974

CCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3ccccc3
Chemical ID:
6182974
Name [?]:
N-[[4-(3-chlorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILES [?]:
CCCSc1nnc(n1c2cccc(c2)Cl)CNC(=O)c3ccccc3
InChi [?]:
InChI=1/C19H19ClN4OS/c1-2-11-26-19-23-22-17(24(19)16-10-6-9-15(20)12-16)13-21-18(25)14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,12,22,26,13,11,3,15,17,21,14,10,8,19,5,16,18,7,6,9,20,4/E:(4,5)(7,8)/rA:26nCCCSCNNCNCCCCCCClCNCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19ClN4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:13.4623
Area:626.58
Solvation:-2.20221
Coulombic:-37.2935
Bond Count [?]
All:28
Single:19
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:386.899
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.13
LogP (Chemaxon):3.81

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Descriptor Annotations

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