3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid

C22H15N3O4 — CID 156834079

IUPAC3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCO5)cc3)nn2)c1
InChIInChI=1S/C22H15N3O4/c26-22(27)17-3-1-2-16(10-17)19-12-25(24-23-19)18-7-4-14(5-8-18)15-6-9-20-21(11-15)29-13-28-20/h1-12H,13H2,(H,26,27)
InChIKeyGYGWUVYMPQOHKT-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.03
Rot. Bonds4

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

3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834079) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834079
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCO5)cc3)nn2)c1
InChIInChI=1S/C22H15N3O4/c26-22(27)17-3-1-2-16(10-17)19-12-25(24-23-19)18-7-4-14(5-8-18)15-6-9-20-21(11-15)29-13-28-20/h1-12H,13H2,(H,26,27)
InChIKeyGYGWUVYMPQOHKT-UHFFFAOYSA-N
XLogP4.03
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
CID 156834094
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol
CID 11616568
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid (CID 156834079) is 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCO5)cc3)nn2)c1.
What is the InChIKey of 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is GYGWUVYMPQOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-22(27)17-3-1-2-16(10-17)19-12-25(24-23-19)18-7-4-14(5-8-18)15-6-9-20-21(11-15)29-13-28-20/h1-12H,13H2,(H,26,27).
What are the key properties of 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).