3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

C12H13BrN4O2 — CID 66046757

IUPAC3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1-c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C12H13BrN4O2/c1-7-5-9(13)3-4-10(7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyWSODBWUBQVDFKS-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.13
Rot. Bonds4

About 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66046757) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66046757
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1-c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C12H13BrN4O2/c1-7-5-9(13)3-4-10(7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyWSODBWUBQVDFKS-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-Bromophenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461550
3-[5-(3-Bromo-5-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66040612
2-[5-(2-Bromo-5-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66041185
3-[5-(2-Bromo-5-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66041215
2-[5-(5-Bromo-2-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66041389
3-[5-(2-Bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66041408
3-[5-(2-Bromo-5-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041430
2-[5-(4-Bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 66041963
3-[5-(5-Bromo-2-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042021
3-[5-(5-Fluoro-2-methylphenyl)tetrazol-1-yl]propanoic acid
CID 66042026
2-[5-(2-Bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042177
2-[5-(3-Bromo-5-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042186

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66046757) is 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1cc(Br)ccc1-c1nnnn1CC(C)C(=O)O.
What is the InChIKey of 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is WSODBWUBQVDFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7-5-9(13)3-4-10(7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 325.17 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).