4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid

C13H15ClN4O2 — CID 80541593

IUPAC4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN4O2/c1-9(13(19)20)6-7-18-12(15-16-17-18)8-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,19,20)
InChIKeyXYTLIDSMBDARJJ-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.03
Rot. Bonds6

About 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid

4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541593) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541593
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN4O2/c1-9(13(19)20)6-7-18-12(15-16-17-18)8-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,19,20)
InChIKeyXYTLIDSMBDARJJ-UHFFFAOYSA-N
XLogP2.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid (CID 80541593) is 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is XYTLIDSMBDARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-9(13(19)20)6-7-18-12(15-16-17-18)8-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,19,20).
What are the key properties of 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).