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Chemical ID: 3938012
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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