2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid

C12H14N4O2 — CID 66040764

IUPAC2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid
SMILESCc1cccc(CCc2nnnn2CC(=O)O)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)5-6-11-13-14-15-16(11)8-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyHUZMIJQHANMENF-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.85
Rot. Bonds5

About 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid

2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid (PubChem CID 66040764) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid
PubChem CID66040764
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid
SMILESCc1cccc(CCc2nnnn2CC(=O)O)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)5-6-11-13-14-15-16(11)8-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyHUZMIJQHANMENF-UHFFFAOYSA-N
XLogP0.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid (CID 66040764) is 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid is Cc1cccc(CCc2nnnn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid?
The InChIKey is HUZMIJQHANMENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)5-6-11-13-14-15-16(11)8-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid?
2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66040764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).