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Chemical ID: 6182974
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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