1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C12H11BrN4O2 — CID 81167498

IUPAC1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H11BrN4O2/c13-9-4-1-3-8(7-9)10-14-15-16-17(10)12(11(18)19)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,18,19)
InChIKeyGQTRQWHXWIPUGJ-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.07
Rot. Bonds3

About 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81167498) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81167498
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H11BrN4O2/c13-9-4-1-3-8(7-9)10-14-15-16-17(10)12(11(18)19)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,18,19)
InChIKeyGQTRQWHXWIPUGJ-UHFFFAOYSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81166862
1-[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 107995331
1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81166963
1-[5-(1-benzothiophen-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81156638
1-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 107967083
1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81156125
1-[5-(2-methyl-1,3-thiazol-5-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 114031514
1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81155595
5-(3-bromophenyl)-1-methyltetrazole
CID 66904947
2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 82225942
1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81157470
1-[5-(difluoromethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81167582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81167498) is 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2-c2cccc(Br)c2)CCC1.
What is the InChIKey of 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is GQTRQWHXWIPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-9-4-1-3-8(7-9)10-14-15-16-17(10)12(11(18)19)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,18,19).
What are the key properties of 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).