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

C13H14N4O3 — CID 84758817

IUPAC2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid
SMILESCc1ccc(C(=O)Cn2nnnc2CC(=O)O)cc1C
InChIInChI=1S/C13H14N4O3/c1-8-3-4-10(5-9(8)2)11(18)7-17-12(6-13(19)20)14-15-16-17/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyVAYUIUCVXWOEHG-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.80
Rot. Bonds5

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

2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid (PubChem CID 84758817) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid
PubChem CID84758817
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid
SMILESCc1ccc(C(=O)Cn2nnnc2CC(=O)O)cc1C
InChIInChI=1S/C13H14N4O3/c1-8-3-4-10(5-9(8)2)11(18)7-17-12(6-13(19)20)14-15-16-17/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyVAYUIUCVXWOEHG-UHFFFAOYSA-N
XLogP0.80
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758827
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068864
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
1-(3,4-dimethylphenyl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797940
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380332
2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid
CID 66040764
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
2-[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]acetic acid
CID 84758764

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid (CID 84758817) is 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid is Cc1ccc(C(=O)Cn2nnnc2CC(=O)O)cc1C.
What is the InChIKey of 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid?
The InChIKey is VAYUIUCVXWOEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-3-4-10(5-9(8)2)11(18)7-17-12(6-13(19)20)14-15-16-17/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid?
2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 84758817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).