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Chemical ID: 3846606
Chemical ID:
3846606
Name [?]:
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)COc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H24N4O5S/c1-25-19(12-30-15-7-5-14(27-2)6-8-15)23-24-21(25)31-13-20(26)22-17-11-16(28-3)9-10-18(17)29-4/h5-11H,12-13H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,31,21,19,26,28,25,29,15,16,13,22,8,27,24,14,12,17,3,9,6,11,4,5,2,10,30,20,18,23,7/E:(5,6)(7,8)/rA:31nCNCNNCSCCONCCCCCCOCOCCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s3;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15899 |
Area: | 695.438 |
Solvation: | -8.22696 |
Coulombic: | -60.1584 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 444.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.96 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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