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Chemical ID: 3880004
Chemical ID:
3880004
Name [?]:
methyl 2-[[5-(4-hydroxy-3,5-dimethoxy-phenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
Cn1c(nnc1SCC(=O)OC)c2cc(c(c(c2)OC)O)OC
InChi [?]:
InChI=1/C14H17N3O5S/c1-17-13(15-16-14(17)23-7-11(18)22-4)8-5-9(20-2)12(19)10(6-8)21-3/h5-6,19H,7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,23,12,18,14,8,13,17,15,9,16,3,6,4,5,2,10,21,19,22,11,7/E:(2,3)(5,6)(9,10)(20,21)/rA:23nCNCNNCSCCOOCCCCCCCOCOOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s3;s13;d14;s15;d16;d13s17;s17;s19;s16;s15;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51964 |
Area: | 534.128 |
Solvation: | -6.83355 |
Coulombic: | -59.2806 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 339.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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