Chemical ID: 4467555

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cc(ccc3OC)Cl
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

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