3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid

C15H17N3O4 — CID 18548708

IUPAC3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nncc2COC2CCCCO2)c1
InChIInChI=1S/C15H17N3O4/c19-15(20)11-4-3-5-12(8-11)18-13(9-16-17-18)10-22-14-6-1-2-7-21-14/h3-5,8-9,14H,1-2,6-7,10H2,(H,19,20)
InChIKeyCMZGLRDXEBCCAV-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.01
Rot. Bonds5

About 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid

3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid (PubChem CID 18548708) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
PubChem CID18548708
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nncc2COC2CCCCO2)c1
InChIInChI=1S/C15H17N3O4/c19-15(20)11-4-3-5-12(8-11)18-13(9-16-17-18)10-22-14-6-1-2-7-21-14/h3-5,8-9,14H,1-2,6-7,10H2,(H,19,20)
InChIKeyCMZGLRDXEBCCAV-UHFFFAOYSA-N
XLogP2.01
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613172
ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole
CID 145305024
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
CID 18613074
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
3-(oxolan-2-yl)-1-(3-phenyltriazol-4-yl)propan-1-one
CID 115806425
4-[3-[[(2S)-oxan-2-yl]oxymethyl]-2-pyridinyl]piperidine-1-carboxylic acid
CID 57256417
2-(oxan-2-yloxy)-1-[3-(2-phenylethyl)phenyl]ethanone
CID 157181032
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937

Frequently Asked Questions

What is the IUPAC name of 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid (CID 18548708) is 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nncc2COC2CCCCO2)c1.
What is the InChIKey of 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid?
The InChIKey is CMZGLRDXEBCCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-15(20)11-4-3-5-12(8-11)18-13(9-16-17-18)10-22-14-6-1-2-7-21-14/h3-5,8-9,14H,1-2,6-7,10H2,(H,19,20).
What are the key properties of 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid?
3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 18548708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).