3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid

C22H23N3O8 — CID 130469526

IUPAC3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H23N3O8/c1-11-7-14(25-9-15(23-24-25)12-3-2-4-13(8-12)21(30)31)5-6-16(11)32-22-20(29)19(28)18(27)17(10-26)33-22/h2-9,17-20,22,26-29H,10H2,1H3,(H,30,31)
InChIKeyZNVGWPWJKMRPOM-UHFFFAOYSA-N
MW457.44 g/mol
LogP0.12
Rot. Bonds6

About 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid

3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid (PubChem CID 130469526) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid
PubChem CID130469526
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Name3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H23N3O8/c1-11-7-14(25-9-15(23-24-25)12-3-2-4-13(8-12)21(30)31)5-6-16(11)32-22-20(29)19(28)18(27)17(10-26)33-22/h2-9,17-20,22,26-29H,10H2,1H3,(H,30,31)
InChIKeyZNVGWPWJKMRPOM-UHFFFAOYSA-N
XLogP0.12
TPSA167.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
CID 130469453
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
CID 130408973
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71074578
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid (CID 130469526) is 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid is Cc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid?
The InChIKey is ZNVGWPWJKMRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-11-7-14(25-9-15(23-24-25)12-3-2-4-13(8-12)21(30)31)5-6-16(11)32-22-20(29)19(28)18(27)17(10-26)33-22/h2-9,17-20,22,26-29H,10H2,1H3,(H,30,31).
What are the key properties of 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid?
3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid has a molecular weight of 457.44 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 130469526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).