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

C12H13ClN4O3S — CID 115440752

IUPAC4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C12H13ClN4O3S/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)
InChIKeyBUOKDZUSFRFUMO-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.94
Rot. Bonds4

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

4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 115440752) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID115440752
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C12H13ClN4O3S/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)
InChIKeyBUOKDZUSFRFUMO-UHFFFAOYSA-N
XLogP1.94
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
1-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311513
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-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-benzyl-5-(5-chlorothiophen-2-yl)tetrazole
CID 11673524
1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447220
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (CID 115440752) is 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccc(Cl)s2)CCOCC1.
What is the InChIKey of 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is BUOKDZUSFRFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/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-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).