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Chemical ID: 4467555
Chemical ID:
4467555
Name [?]:
N-(5-chloro-2-methoxy-phenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cc(ccc3OC)Cl
InChi [?]:
InChI=1/C20H21ClN4O3S/c1-13-5-4-6-15(9-13)28-11-18-23-24-20(25(18)2)29-12-19(26)22-16-10-14(21)7-8-17(16)27-3/h4-10H,11-12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,15,28,4,3,5,24,25,7,22,9,17,2,23,6,21,26,10,18,13,29,20,11,12,14,19,27,8,16/rA:29nCCCCCCCOCCNNCNCSCCONCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.671 |
Area: | 679.195 |
Solvation: | -5.30893 |
Coulombic: | -48.0291 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.925 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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