4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid

C12H14N4O3S — CID 115440701

IUPAC4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cccs2)CCOCC1
InChIInChI=1S/C12H14N4O3S/c17-11(18)12(3-5-19-6-4-12)8-16-10(13-14-15-16)9-2-1-7-20-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyNLQNKVLSLHPBGS-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.28
Rot. Bonds4

About 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid

4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 115440701) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID115440701
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cccs2)CCOCC1
InChIInChI=1S/C12H14N4O3S/c17-11(18)12(3-5-19-6-4-12)8-16-10(13-14-15-16)9-2-1-7-20-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyNLQNKVLSLHPBGS-UHFFFAOYSA-N
XLogP1.28
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440730
1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311513
1-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437204
1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
2-(5-thiophen-2-yltetrazol-1-yl)ethanol
CID 19860448
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757
1-[[5-(2-chlorofuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 106690601
1-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312649

Frequently Asked Questions

What is the IUPAC name of 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid (CID 115440701) is 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2cccs2)CCOCC1.
What is the InChIKey of 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is NLQNKVLSLHPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-11(18)12(3-5-19-6-4-12)8-16-10(13-14-15-16)9-2-1-7-20-9/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid?
4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).