Chemical ID: 5439541

Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)Cc3ccc(cc3)OC
Chemical ID:
5439541
Name [?]:
1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21N3O3S/c1-23-19(12-14-4-8-16(25-2)9-5-14)21-22-20(23)27-13-18(24)15-6-10-17(26-3)11-7-15/h4-11H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,18,21,25,12,16,22,24,13,15,19,8,20,11,23,14,9,3,6,4,5,2,10,26,17,7/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCNCNNCSCCOCCCCCCOCCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s3;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.61506
Area:615.122
Solvation:-5.763
Coulombic:-34.236
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:383.465
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.76
LogP (Chemaxon):2.61

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Descriptor Annotations

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