2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid

C12H13BrN4O2 — CID 82226038

IUPAC2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1nnnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN4O2/c1-2-3-10(12(18)19)17-11(14-15-16-17)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,18,19)
InChIKeyDQFWFWNNRYOADW-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.53
Rot. Bonds5

About 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid

2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid (PubChem CID 82226038) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
PubChem CID82226038
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1nnnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN4O2/c1-2-3-10(12(18)19)17-11(14-15-16-17)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,18,19)
InChIKeyDQFWFWNNRYOADW-UHFFFAOYSA-N
XLogP2.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-aminophenyl)tetrazol-1-yl]hexanoic acid
CID 82226192
2-[5-[(4-methylphenoxy)methyl]tetrazol-1-yl]pentanoic acid
CID 82226060
2-[5-[(E)-2-phenylethenyl]tetrazol-1-yl]pentanoic acid
CID 82226071
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042578
3-(5-phenyltetrazol-1-yl)hexanal
CID 134999980
2-[5-[(4-chlorophenyl)methyl]tetrazol-1-yl]pentanoic acid
CID 82226047
2-[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]pentanoic acid
CID 82226046
2-[5-(4-ethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041380
2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 82225942
2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline
CID 61354055
3-[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 106754449
2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62117490

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid (CID 82226038) is 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1nnnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid?
The InChIKey is DQFWFWNNRYOADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-2-3-10(12(18)19)17-11(14-15-16-17)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid?
2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid has a molecular weight of 325.17 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 82226038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).