3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid

C13H16N4O2 — CID 154745533

IUPAC3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)c1nnnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)12-14-15-16-17(12)8-9-5-4-6-10(7-9)11(18)19/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyDAFDOWYQCMBAOB-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.72
Rot. Bonds3

About 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid

3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid (PubChem CID 154745533) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
PubChem CID154745533
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)c1nnnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)12-14-15-16-17(12)8-9-5-4-6-10(7-9)11(18)19/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyDAFDOWYQCMBAOB-UHFFFAOYSA-N
XLogP1.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid
CID 84759051
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]tetrazole
CID 55816704
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
2-(5-tert-butyltetrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 60548380
3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid
CID 84758853
1-benzyl-5-(trichloromethyl)tetrazole
CID 69032127
3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
CID 82204376
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
CID 82146561
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid (CID 154745533) is 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid is CC(C)(C)c1nnnn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid?
The InChIKey is DAFDOWYQCMBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)12-14-15-16-17(12)8-9-5-4-6-10(7-9)11(18)19/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid?
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 154745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).