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

C13H15BrN4O3 — CID 103160599

IUPAC4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN4O3/c1-8-3-4-9(14)5-11(8)13-15-16-17-18(13)7-10(21-2)6-12(19)20/h3-5,10H,6-7H2,1-2H3,(H,19,20)
InChIKeyWQUUEUJETISFAI-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.90
Rot. Bonds6

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

4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid (PubChem CID 103160599) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
PubChem CID103160599
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN4O3/c1-8-3-4-9(14)5-11(8)13-15-16-17-18(13)7-10(21-2)6-12(19)20/h3-5,10H,6-7H2,1-2H3,(H,19,20)
InChIKeyWQUUEUJETISFAI-UHFFFAOYSA-N
XLogP1.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 107967119
4-[5-(2-chloro-3-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160482
4-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160447
3-methoxy-4-[5-(2-methylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 103160595
3-methoxy-4-[5-(2-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 103160464
4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160426
4-[5-(3,5-dichlorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160413
4-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160437
4-[5-(4-ethylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160348
4-[5-(furan-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160591
3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 103160384
4-[5-(3-chloro-4-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160390

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The IUPAC name of 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid (CID 103160599) is 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The canonical SMILES for 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid is COC(CC(=O)O)Cn1nnnc1-c1cc(Br)ccc1C.
What is the InChIKey of 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The InChIKey is WQUUEUJETISFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-8-3-4-9(14)5-11(8)13-15-16-17-18(13)7-10(21-2)6-12(19)20/h3-5,10H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid?
4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid has a molecular weight of 355.19 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid is sourced from PubChem (CID 103160599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).