3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid

C12H14BrN5O2 — CID 107526441

IUPAC3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1nnnc1-c1ncccc1Br
InChIInChI=1S/C12H14BrN5O2/c1-2-4-8(7-10(19)20)18-12(15-16-17-18)11-9(13)5-3-6-14-11/h3,5-6,8H,2,4,7H2,1H3,(H,19,20)
InChIKeyYUDWPJIBVXNZTK-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.31
Rot. Bonds6

About 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid

3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid (PubChem CID 107526441) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
PubChem CID107526441
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1nnnc1-c1ncccc1Br
InChIInChI=1S/C12H14BrN5O2/c1-2-4-8(7-10(19)20)18-12(15-16-17-18)11-9(13)5-3-6-14-11/h3,5-6,8H,2,4,7H2,1H3,(H,19,20)
InChIKeyYUDWPJIBVXNZTK-UHFFFAOYSA-N
XLogP2.31
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 107526445
3-[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 106754449
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
3-[5-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-1-yl]hexanoic acid
CID 102811524
1-[[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107526438
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590
3-[5-(6-oxo-1H-pyridin-2-yl)tetrazol-1-yl]pentanoic acid
CID 114040580
3-(5-phenyltetrazol-1-yl)hexanal
CID 134999980
3-[5-(cycloheptylmethyl)tetrazol-1-yl]hexanoic acid
CID 114459357
2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
CID 82226038
3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid
CID 106856440
3-[5-(2-chloro-4-methylphenyl)tetrazol-1-yl]pentanoic acid
CID 106864525

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid?
The IUPAC name of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid (CID 107526441) is 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1nnnc1-c1ncccc1Br.
What is the InChIKey of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid?
The InChIKey is YUDWPJIBVXNZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-2-4-8(7-10(19)20)18-12(15-16-17-18)11-9(13)5-3-6-14-11/h3,5-6,8H,2,4,7H2,1H3,(H,19,20).
What are the key properties of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid?
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 107526441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).