1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C12H13BrN4O2S — CID 115447220

IUPAC1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2nnnn2CC2(C(=O)O)CCC2)sc1Br
InChIInChI=1S/C12H13BrN4O2S/c1-7-5-8(20-9(7)13)10-14-15-16-17(10)6-12(11(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,18,19)
InChIKeyFHGUYLQLBGZSRH-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.73
Rot. Bonds4

About 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115447220) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID115447220
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2nnnn2CC2(C(=O)O)CCC2)sc1Br
InChIInChI=1S/C12H13BrN4O2S/c1-7-5-8(20-9(7)13)10-14-15-16-17(10)6-12(11(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,18,19)
InChIKeyFHGUYLQLBGZSRH-UHFFFAOYSA-N
XLogP2.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311513
3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid
CID 79996347
1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(4-methoxythiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447118
1-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437204
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107995350
1-[[5-(5-methylpyrazin-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447137
1-[[5-(thiadiazol-4-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311520
1-[[5-(3-methylfuran-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437087
1-[[5-(5-bromothiophen-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 107967099
1-[[5-(6-methyl-4-oxo-1H-pyridin-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 136812897
1-[[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107526438

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 115447220) is 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is Cc1cc(-c2nnnn2CC2(C(=O)O)CCC2)sc1Br.
What is the InChIKey of 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is FHGUYLQLBGZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-7-5-8(20-9(7)13)10-14-15-16-17(10)6-12(11(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,18,19).
What are the key properties of 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 357.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115447220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).