Chemical ID: 5381339

Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Cl
Chemical ID:
5381339
Name [?]:
N-(4-chlorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-13-4-9-17(14(2)10-13)27-11-18-23-24-20(25(18)3)28-12-19(26)22-16-7-5-15(21)6-8-16/h4-10H,11-12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,8,16,3,24,26,23,27,4,7,10,18,2,6,25,22,5,11,19,14,28,21,12,13,15,20,9,17/E:(5,6)(7,8)/rA:28nCCCCCCCCOCCNNCNCSCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21ClN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3694
Area:665.754
Solvation:-4.27442
Coulombic:-40.7362
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:416.925
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.5
LogP (Chemaxon):4.24

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