Chemical ID: 5307908

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C)c3cccc(c3)OC
Chemical ID:
5307908
Name [?]:
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H22N4O2S/c1-4-24-19(15-8-6-10-17(12-15)26-3)22-23-20(24)27-13-18(25)21-16-9-5-7-14(2)11-16/h5-12H,4,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,27,2,15,22,16,21,14,23,18,25,9,17,20,13,24,10,4,7,12,5,6,3,11,26,8/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.1136
Area:614.087
Solvation:-4.23857
Coulombic:-40.5809
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:382.48
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.31
LogP (Chemaxon):3.85

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Descriptor Annotations

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