4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid

C13H16N4O2 — CID 66044129

IUPAC4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
SMILESCCc1ccc(-c2nnnn2CCCC(=O)O)cc1
InChIInChI=1S/C13H16N4O2/c1-2-10-5-7-11(8-6-10)13-14-15-16-17(13)9-3-4-12(18)19/h5-8H,2-4,9H2,1H3,(H,18,19)
InChIKeyRJKGKCVXRDEKNM-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.77
Rot. Bonds6

About 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid

4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66044129) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66044129
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
SMILESCCc1ccc(-c2nnnn2CCCC(=O)O)cc1
InChIInChI=1S/C13H16N4O2/c1-2-10-5-7-11(8-6-10)13-14-15-16-17(13)9-3-4-12(18)19/h5-8H,2-4,9H2,1H3,(H,18,19)
InChIKeyRJKGKCVXRDEKNM-UHFFFAOYSA-N
XLogP1.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid (CID 66044129) is 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid is CCc1ccc(-c2nnnn2CCCC(=O)O)cc1.
What is the InChIKey of 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is RJKGKCVXRDEKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-10-5-7-11(8-6-10)13-14-15-16-17(13)9-3-4-12(18)19/h5-8H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid?
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66044129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).