2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid

C12H14Cl2N4O2S — CID 107967075

IUPAC2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N4O2S/c1-6(2)3-7(12(19)20)5-18-11(15-16-17-18)8-4-9(13)21-10(8)14/h4,6-7H,3,5H2,1-2H3,(H,19,20)
InChIKeyDAQWZFDJQZEFSP-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.46
Rot. Bonds6

About 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid

2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid (PubChem CID 107967075) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
PubChem CID107967075
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N4O2S/c1-6(2)3-7(12(19)20)5-18-11(15-16-17-18)8-4-9(13)21-10(8)14/h4,6-7H,3,5H2,1-2H3,(H,19,20)
InChIKeyDAQWZFDJQZEFSP-UHFFFAOYSA-N
XLogP3.46
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid (CID 107967075) is 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid is CC(C)CC(Cn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The InChIKey is DAQWZFDJQZEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-6(2)3-7(12(19)20)5-18-11(15-16-17-18)8-4-9(13)21-10(8)14/h4,6-7H,3,5H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid has a molecular weight of 349.24 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 107967075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).