Chemical ID: 3880004

Cn1c(nnc1SCC(=O)OC)c2cc(c(c(c2)OC)O)OC
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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