4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

C12H13ClN4O4 — CID 106690598

IUPAC4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)o2)CCOCC1
InChIInChI=1S/C12H13ClN4O4/c13-9-2-1-8(21-9)10-14-15-16-17(10)7-12(11(18)19)3-5-20-6-4-12/h1-2H,3-7H2,(H,18,19)
InChIKeyYDULDDKQTQSBIO-UHFFFAOYSA-N
MW312.71 g/mol
LogP1.47
Rot. Bonds4

About 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 106690598) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID106690598
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)o2)CCOCC1
InChIInChI=1S/C12H13ClN4O4/c13-9-2-1-8(21-9)10-14-15-16-17(10)7-12(11(18)19)3-5-20-6-4-12/h1-2H,3-7H2,(H,18,19)
InChIKeyYDULDDKQTQSBIO-UHFFFAOYSA-N
XLogP1.47
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-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

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-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440730
1-[[5-(2-chlorofuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 106690601
1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451940
4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440768
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757
1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107995350

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (CID 106690598) is 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccc(Cl)o2)CCOCC1.
What is the InChIKey of 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is YDULDDKQTQSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c13-9-2-1-8(21-9)10-14-15-16-17(10)7-12(11(18)19)3-5-20-6-4-12/h1-2H,3-7H2,(H,18,19).
What are the key properties of 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 106690598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).