methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate

C14H15N3O4 — CID 166264415

IUPACmethyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc(C2(O)CCOC2)nn1
InChIInChI=1S/C14H15N3O4/c1-20-13(18)10-4-2-3-5-11(10)17-8-12(15-16-17)14(19)6-7-21-9-14/h2-5,8,19H,6-7,9H2,1H3
InChIKeyFLUWSKISJXEJEL-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.66
Rot. Bonds3

About methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate

methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate (PubChem CID 166264415) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate
PubChem CID166264415
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc(C2(O)CCOC2)nn1
InChIInChI=1S/C14H15N3O4/c1-20-13(18)10-4-2-3-5-11(10)17-8-12(15-16-17)14(19)6-7-21-9-14/h2-5,8,19H,6-7,9H2,1H3
InChIKeyFLUWSKISJXEJEL-UHFFFAOYSA-N
XLogP0.66
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
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methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
CID 104721656
methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-(2,3-dioxomorpholin-4-yl)benzoate
CID 117005546
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
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methyl 2-methoxy-3-morpholin-4-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate (CID 166264415) is methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate is COC(=O)c1ccccc1-n1cc(C2(O)CCOC2)nn1.
What is the InChIKey of methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate?
The InChIKey is FLUWSKISJXEJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-13(18)10-4-2-3-5-11(10)17-8-12(15-16-17)14(19)6-7-21-9-14/h2-5,8,19H,6-7,9H2,1H3.
What are the key properties of methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate?
methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate has a molecular weight of 289.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]benzoate is sourced from PubChem (CID 166264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).