3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid

C13H16N4O2 — CID 81071820

IUPAC3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cccc(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H16N4O2/c1-9-4-3-5-11(6-9)13-14-15-16-17(13)8-10(2)7-12(18)19/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyVENBPVPFOLEEDP-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.76
Rot. Bonds5

About 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid

3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 81071820) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID81071820
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cccc(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H16N4O2/c1-9-4-3-5-11(6-9)13-14-15-16-17(13)8-10(2)7-12(18)19/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyVENBPVPFOLEEDP-UHFFFAOYSA-N
XLogP1.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071526
4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071528
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047221
4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81068870
4-[5-(4-methoxythiophen-2-yl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81139740
4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068864
3-methyl-4-(5-pentan-3-yltetrazol-1-yl)butanoic acid
CID 81071652
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068088
3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960
2-[5-(3-methylphenyl)tetrazol-1-yl]-1-piperazin-1-ylethanone
CID 84759786
3-methyl-4-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 81067843

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid (CID 81071820) is 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid is Cc1cccc(-c2nnnn2CC(C)CC(=O)O)c1.
What is the InChIKey of 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is VENBPVPFOLEEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-4-3-5-11(6-9)13-14-15-16-17(13)8-10(2)7-12(18)19/h3-6,10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid?
3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 81071820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).