methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate

C15H17N3O4 — CID 82200566

IUPACmethyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnc(CO)c2C2CCCO2)c1
InChIInChI=1S/C15H17N3O4/c1-21-15(20)10-4-2-5-11(8-10)18-14(12(9-19)16-17-18)13-6-3-7-22-13/h2,4-5,8,13,19H,3,6-7,9H2,1H3
InChIKeyPZGLJSCMTFEBTJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.40
Rot. Bonds4

About methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate

methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate (PubChem CID 82200566) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
PubChem CID82200566
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnc(CO)c2C2CCCO2)c1
InChIInChI=1S/C15H17N3O4/c1-21-15(20)10-4-2-5-11(8-10)18-14(12(9-19)16-17-18)13-6-3-7-22-13/h2,4-5,8,13,19H,3,6-7,9H2,1H3
InChIKeyPZGLJSCMTFEBTJ-UHFFFAOYSA-N
XLogP1.40
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197956
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
[1-(3-fluorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197026
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
[5-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82220800
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
CID 82195563
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate (CID 82200566) is methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate is COC(=O)c1cccc(-n2nnc(CO)c2C2CCCO2)c1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate?
The InChIKey is PZGLJSCMTFEBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-15(20)10-4-2-5-11(8-10)18-14(12(9-19)16-17-18)13-6-3-7-22-13/h2,4-5,8,13,19H,3,6-7,9H2,1H3.
What are the key properties of methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate?
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate has a molecular weight of 303.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate is sourced from PubChem (CID 82200566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).