2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid

C12H13BrN4O2 — CID 82225942

IUPAC2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1nnnc1-c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c1-7(2)10(12(18)19)17-11(14-15-16-17)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,18,19)
InChIKeyBVJKBLYSIBWSQK-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.38
Rot. Bonds4

About 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid

2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 82225942) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID82225942
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1nnnc1-c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c1-7(2)10(12(18)19)17-11(14-15-16-17)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,18,19)
InChIKeyBVJKBLYSIBWSQK-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 82225945
5-(3-bromophenyl)-1-methyltetrazole
CID 66904947
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
CID 66043588
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66045312
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042578
3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
CID 66042822
1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81167498
2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
CID 82226038
2-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 66041787
3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
CID 107967109
3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
CID 81071820

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 82225942) is 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1nnnc1-c1cccc(Br)c1.
What is the InChIKey of 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is BVJKBLYSIBWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7(2)10(12(18)19)17-11(14-15-16-17)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,18,19).
What are the key properties of 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 325.17 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 82225942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).