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

C12H12Cl2N4O2 — CID 80541340

IUPAC4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)4-5-18-11(15-16-17-18)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,19,20)
InChIKeyFRYWEXJLJWBTLF-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.76
Rot. Bonds5

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

4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541340) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541340
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)4-5-18-11(15-16-17-18)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,19,20)
InChIKeyFRYWEXJLJWBTLF-UHFFFAOYSA-N
XLogP2.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2,4-dimethylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541663
4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541235
4-[5-(2,3-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541594
4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541554
4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541612
4-[5-(2,3-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541642
4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541308
4-[5-[(3,4-dichlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541682
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541593
4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541359
2-methyl-4-[5-(6-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 80541240
4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline
CID 61351688

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541340) is 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is FRYWEXJLJWBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-7(12(19)20)4-5-18-11(15-16-17-18)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,19,20).
What are the key properties of 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).