2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid

C13H16N4O3 — CID 82225945

IUPAC2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nnnn2C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H16N4O3/c1-8(2)11(13(18)19)17-12(14-15-16-17)9-4-6-10(20-3)7-5-9/h4-8,11H,1-3H3,(H,18,19)
InChIKeyGOOVAXBUVTVKQI-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.63
Rot. Bonds5

About 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid

2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 82225945) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID82225945
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nnnn2C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H16N4O3/c1-8(2)11(13(18)19)17-12(14-15-16-17)9-4-6-10(20-3)7-5-9/h4-8,11H,1-3H3,(H,18,19)
InChIKeyGOOVAXBUVTVKQI-UHFFFAOYSA-N
XLogP1.63
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 82225945) is 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid is COc1ccc(-c2nnnn2C(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is GOOVAXBUVTVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)11(13(18)19)17-12(14-15-16-17)9-4-6-10(20-3)7-5-9/h4-8,11H,1-3H3,(H,18,19).
What are the key properties of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 276.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 82225945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).