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Chemical ID: 3846802
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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