2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid

C13H16N4O5 — CID 54345783

IUPAC2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
SMILESCOc1cc(-c2nnnn2C(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H16N4O5/c1-7(13(18)19)17-12(14-15-16-17)8-5-9(20-2)11(22-4)10(6-8)21-3/h5-7H,1-4H3,(H,18,19)
InChIKeyUCFKOAFUUJPBJW-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.01
Rot. Bonds6

About 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid

2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid (PubChem CID 54345783) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
PubChem CID54345783
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
SMILESCOc1cc(-c2nnnn2C(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H16N4O5/c1-7(13(18)19)17-12(14-15-16-17)8-5-9(20-2)11(22-4)10(6-8)21-3/h5-7H,1-4H3,(H,18,19)
InChIKeyUCFKOAFUUJPBJW-UHFFFAOYSA-N
XLogP1.01
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66042629
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
CID 66043588
2-[5-[(2-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
CID 66042380
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]ethanamine
CID 83558388
2-[5-(4-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 82225945
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 10476947
3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66045312
3-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66044352
2-[5-(3-methylbutan-2-yl)tetrazol-1-yl]propanoic acid
CID 66042986
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid (CID 54345783) is 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid is COc1cc(-c2nnnn2C(C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is UCFKOAFUUJPBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-7(13(18)19)17-12(14-15-16-17)8-5-9(20-2)11(22-4)10(6-8)21-3/h5-7H,1-4H3,(H,18,19).
What are the key properties of 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid?
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 54345783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).