1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C14H16N4O2 — CID 81166963

IUPAC1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(-c2nnnn2C2(C(=O)O)CCC2)c1
InChIInChI=1S/C14H16N4O2/c1-9-4-5-10(2)11(8-9)12-15-16-17-18(12)14(13(19)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyDHTBYDOALXDGGC-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.92
Rot. Bonds3

About 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81166963) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81166963
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(-c2nnnn2C2(C(=O)O)CCC2)c1
InChIInChI=1S/C14H16N4O2/c1-9-4-5-10(2)11(8-9)12-15-16-17-18(12)14(13(19)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyDHTBYDOALXDGGC-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81166963) is 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is Cc1ccc(C)c(-c2nnnn2C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is DHTBYDOALXDGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-4-5-10(2)11(8-9)12-15-16-17-18(12)14(13(19)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81166963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).