3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid

C13H16N4O4 — CID 66042629

IUPAC3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1ccc(-c2nnnn2C(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H16N4O4/c1-8(6-12(18)19)17-13(14-15-16-17)9-4-5-10(20-2)11(7-9)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyRFWSHKARBADNIA-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.39
Rot. Bonds6

About 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid

3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66042629) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66042629
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1ccc(-c2nnnn2C(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H16N4O4/c1-8(6-12(18)19)17-13(14-15-16-17)9-4-5-10(20-2)11(7-9)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyRFWSHKARBADNIA-UHFFFAOYSA-N
XLogP1.39
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66045312
3-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66044352
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627
3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
CID 66042822
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 54345783
3-[5-(5-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 66044111
3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66046972
3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 79206504
3-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041430
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
CID 66041230
3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid
CID 107995375

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid (CID 66042629) is 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid is COc1ccc(-c2nnnn2C(C)CC(=O)O)cc1OC.
What is the InChIKey of 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is RFWSHKARBADNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8(6-12(18)19)17-13(14-15-16-17)9-4-5-10(20-2)11(7-9)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 292.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).