Chemical ID: 5301208

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)c3cccc(c3)OC)C
Chemical ID:
5301208
Name [?]:
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)c3cccc(c3)OC)C
InChi [?]:
InChI=1/C22H26N4O2S/c1-5-16-10-7-9-15(3)20(16)23-19(27)14-29-22-25-24-21(26(22)6-2)17-11-8-12-18(13-17)28-4/h7-13H,5-6,14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,29,28,2,19,5,23,6,4,22,24,26,12,7,3,21,25,10,8,17,14,9,16,15,18,11,27,13/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;d22;s23;d24;d21s25;s25;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.9543
Area:643.142
Solvation:-4.12431
Coulombic:-40.8755
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:410.534
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.78
LogP (Chemaxon):3.42

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