4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid

C14H16N4O3 — CID 115440727

IUPAC4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccccc2)CCOCC1
InChIInChI=1S/C14H16N4O3/c19-13(20)14(6-8-21-9-7-14)10-18-12(15-16-17-18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20)
InChIKeyWAORVKGESBATPP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.22
Rot. Bonds4

About 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid

4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 115440727) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID115440727
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccccc2)CCOCC1
InChIInChI=1S/C14H16N4O3/c19-13(20)14(6-8-21-9-7-14)10-18-12(15-16-17-18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20)
InChIKeyWAORVKGESBATPP-UHFFFAOYSA-N
XLogP1.22
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440730
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
1-[[5-(furan-3-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437088
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102923004
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 102923005
1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447259
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434677
1-[[5-(1-methylpyrazol-4-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312694

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid (CID 115440727) is 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccccc2)CCOCC1.
What is the InChIKey of 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is WAORVKGESBATPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(20)14(6-8-21-9-7-14)10-18-12(15-16-17-18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20).
What are the key properties of 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).