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Chemical ID: 6183082
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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