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

C12H14N4O2S — CID 113311513

IUPAC1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nnnn2CC2(C(=O)O)CCC2)s1
InChIInChI=1S/C12H14N4O2S/c1-8-3-4-9(19-8)10-13-14-15-16(10)7-12(11(17)18)5-2-6-12/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeyAXRKAKRVXGGCNP-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.96
Rot. Bonds4

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

1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311513) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID113311513
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nnnn2CC2(C(=O)O)CCC2)s1
InChIInChI=1S/C12H14N4O2S/c1-8-3-4-9(19-8)10-13-14-15-16(10)7-12(11(17)18)5-2-6-12/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeyAXRKAKRVXGGCNP-UHFFFAOYSA-N
XLogP1.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447220
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
1-[[5-(4-methoxythiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447118
1-[[5-(6-methyl-3-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447213
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-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-[[5-(3-methylfuran-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437087
1-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437204
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447259
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102923004

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 113311513) is 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is Cc1ccc(-c2nnnn2CC2(C(=O)O)CCC2)s1.
What is the InChIKey of 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is AXRKAKRVXGGCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-3-4-9(19-8)10-13-14-15-16(10)7-12(11(17)18)5-2-6-12/h3-4H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).