3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid

C11H12N4O2 — CID 860831

IUPAC3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid
SMILESCc1cccc(-c2nnn(CCC(=O)O)n2)c1
InChIInChI=1S/C11H12N4O2/c1-8-3-2-4-9(7-8)11-12-14-15(13-11)6-5-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZRGLSFHBCHLXIM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.12
Rot. Bonds4

About 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid

3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid (PubChem CID 860831) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid
PubChem CID860831
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid
SMILESCc1cccc(-c2nnn(CCC(=O)O)n2)c1
InChIInChI=1S/C11H12N4O2/c1-8-3-2-4-9(7-8)11-12-14-15(13-11)6-5-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZRGLSFHBCHLXIM-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid (CID 860831) is 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid is Cc1cccc(-c2nnn(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid?
The InChIKey is ZRGLSFHBCHLXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-3-2-4-9(7-8)11-12-14-15(13-11)6-5-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid?
3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylphenyl)tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 860831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).