3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid

C23H17N3O4 — CID 156834099

IUPAC3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc5c4OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H17N3O4/c27-23(28)17-4-1-3-16(13-17)20-14-26(25-24-20)18-9-7-15(8-10-18)19-5-2-6-21-22(19)30-12-11-29-21/h1-10,13-14H,11-12H2,(H,27,28)
InChIKeyNRAXAJIPGVFTRW-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.07
Rot. Bonds4

About 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid

3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834099) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834099
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc5c4OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H17N3O4/c27-23(28)17-4-1-3-16(13-17)20-14-26(25-24-20)18-9-7-15(8-10-18)19-5-2-6-21-22(19)30-12-11-29-21/h1-10,13-14H,11-12H2,(H,27,28)
InChIKeyNRAXAJIPGVFTRW-UHFFFAOYSA-N
XLogP4.07
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[1-[4-(3,5-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834062
3-[4-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
3-[1-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834102
4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711282
4-[4-[[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]methyl]triazol-1-yl]benzoic acid
CID 156017387
3-[1-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834075
3-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834086
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 54583653
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 54583654
7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711277

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid (CID 156834099) is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc5c4OCCO5)cc3)nn2)c1.
What is the InChIKey of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is NRAXAJIPGVFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-23(28)17-4-1-3-16(13-17)20-14-26(25-24-20)18-9-7-15(8-10-18)19-5-2-6-21-22(19)30-12-11-29-21/h1-10,13-14H,11-12H2,(H,27,28).
What are the key properties of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).