Chemical ID: 3938012

COCCn1c(nnc1SCC(=O)c2cc(ccc2OC)OC)c3ccco3
Chemical ID:
3938012
Name [?]:
1-(2,5-dimethoxyphenyl)-2-[[5-(2-furyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COCCn1c(nnc1SCC(=O)c2cc(ccc2OC)OC)c3ccco3
InChi [?]:
InChI=1/C19H21N3O5S/c1-24-10-8-22-18(17-5-4-9-27-17)20-21-19(22)28-12-15(23)14-11-13(25-2)6-7-16(14)26-3/h4-7,9,11H,8,10,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,26,25,17,18,4,27,3,15,11,16,14,12,19,24,6,9,7,8,5,13,2,22,20,28,10/rA:28nCOCCNCNNCSCCOCCCCCCOCOCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s6;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N3O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.72633
Area:636.725
Solvation:-8.19179
Coulombic:-47.862
Bond Count [?]
All:30
Single:22
Double:8
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:403.453
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.46
LogP (Chemaxon):1.56

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Descriptor Annotations

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