3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

C13H16N4O2 — CID 66047221

IUPAC3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)C(=O)O)cc1C
InChIInChI=1S/C13H16N4O2/c1-8-4-5-11(6-9(8)2)12-14-15-16-17(12)7-10(3)13(18)19/h4-6,10H,7H2,1-3H3,(H,18,19)
InChIKeyKLIRLKDSUJILOI-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.68
Rot. Bonds4

About 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66047221) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66047221
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)C(=O)O)cc1C
InChIInChI=1S/C13H16N4O2/c1-8-4-5-11(6-9(8)2)12-14-15-16-17(12)7-10(3)13(18)19/h4-6,10H,7H2,1-3H3,(H,18,19)
InChIKeyKLIRLKDSUJILOI-UHFFFAOYSA-N
XLogP1.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66047221) is 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1ccc(-c2nnnn2CC(C)C(=O)O)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is KLIRLKDSUJILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-4-5-11(6-9(8)2)12-14-15-16-17(12)7-10(3)13(18)19/h4-6,10H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).