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

C15H20N4O2 — CID 81068864

IUPAC4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCc1ccc(Cc2nnnn2CC(C)CC(=O)O)cc1C
InChIInChI=1S/C15H20N4O2/c1-10(6-15(20)21)9-19-14(16-17-18-19)8-13-5-4-11(2)12(3)7-13/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyCYAZMOYFSPMIQJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.99
Rot. Bonds6

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

4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81068864) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81068864
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCc1ccc(Cc2nnnn2CC(C)CC(=O)O)cc1C
InChIInChI=1S/C15H20N4O2/c1-10(6-15(20)21)9-19-14(16-17-18-19)8-13-5-4-11(2)12(3)7-13/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyCYAZMOYFSPMIQJ-UHFFFAOYSA-N
XLogP1.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960
3-methyl-4-[5-(2-methylbutyl)tetrazol-1-yl]butanoic acid
CID 114877455
3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 81072066
4-[5-(methoxymethyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071951
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068088
4-[5-[2-(dimethylamino)ethyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81071397
3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
CID 81071820
3-[[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]methyl]pentanoic acid
CID 81068876
4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071528
3-methyl-4-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 81067843
3-[[5-[(3-chlorophenyl)methyl]tetrazol-1-yl]methyl]pentanoic acid
CID 81067300
4-[5-(4-methoxythiophen-2-yl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81139740

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (CID 81068864) is 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is Cc1ccc(Cc2nnnn2CC(C)CC(=O)O)cc1C.
What is the InChIKey of 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is CYAZMOYFSPMIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(6-15(20)21)9-19-14(16-17-18-19)8-13-5-4-11(2)12(3)7-13/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.99, 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-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).