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

C12H14N4O2 — CID 84758827

IUPAC2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid
SMILESCc1ccc(Cn2nnnc2CC(=O)O)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)7-16-11(6-12(17)18)13-14-15-16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyJAQGERVXVMXBRJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.97
Rot. Bonds4

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

2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid (PubChem CID 84758827) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid
PubChem CID84758827
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid
SMILESCc1ccc(Cn2nnnc2CC(=O)O)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)7-16-11(6-12(17)18)13-14-15-16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyJAQGERVXVMXBRJ-UHFFFAOYSA-N
XLogP0.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(3,4-dimethylphenyl)-2-oxoethyl]tetrazol-5-yl]acetic acid
CID 84758817
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]tetrazol-5-yl]acetic acid
CID 84758799
1-[(2,4-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306375
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]acetic acid
CID 66040764
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
4-[5-(2,4-dimethylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541663

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid (CID 84758827) is 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid is Cc1ccc(Cn2nnnc2CC(=O)O)c(C)c1.
What is the InChIKey of 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid?
The InChIKey is JAQGERVXVMXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)7-16-11(6-12(17)18)13-14-15-16/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid?
2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 84758827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).