4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid

C13H14Cl2N4O2 — CID 80541682

IUPAC4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)4-5-19-12(16-17-18-19)7-9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyDOJMJLWOKQXTEG-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.68
Rot. Bonds6

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

4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541682) has the molecular formula C13H14Cl2N4O2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541682
Molecular FormulaC13H14Cl2N4O2
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)4-5-19-12(16-17-18-19)7-9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyDOJMJLWOKQXTEG-UHFFFAOYSA-N
XLogP2.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid (CID 80541682) is 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is DOJMJLWOKQXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)4-5-19-12(16-17-18-19)7-9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,20,21).
What are the key properties of 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).