Chemical ID: 3846802

Cn1c(nnc1SCC(=O)O)c2cc(c(c(c2)OC)OC)OC
Chemical ID:
3846802
Name [?]:
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
Cn1c(nnc1SCC(=O)O)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C14H17N3O5S/c1-17-13(15-16-14(17)23-7-11(18)19)8-5-9(20-2)12(22-4)10(6-8)21-3/h5-6H,7H2,1-4H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,17,13,8,12,16,14,9,15,3,6,4,5,2,10,11,18,22,20,7/E:(2,3)(5,6)(9,10)(18,19)(20,21)/rA:23nCNCNNCSCCOOCCCCCCOCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s3;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17N3O5S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:6.09056
Area:528.571
Solvation:-7.12371
Coulombic:-58.4959
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:2.52
LogP (Chemaxon):0.84

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Descriptor Annotations

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