3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid

C13H16N4O3S — CID 103160384

IUPAC3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1ccc(SC)cc1
InChIInChI=1S/C13H16N4O3S/c1-20-10(7-12(18)19)8-17-13(14-15-16-17)9-3-5-11(21-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyLIWYHROVNHAIER-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.55
Rot. Bonds7

About 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid

3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 103160384) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID103160384
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1ccc(SC)cc1
InChIInChI=1S/C13H16N4O3S/c1-20-10(7-12(18)19)8-17-13(14-15-16-17)9-3-5-11(21-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyLIWYHROVNHAIER-UHFFFAOYSA-N
XLogP1.55
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-ethylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160348
4-[5-(3-chloro-4-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160390
4-[5-(furan-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160591
4-[5-(3,5-dichlorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160413
3-methoxy-4-[5-(2-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 103160464
3-methoxy-4-[5-(2-methylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 103160595
4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160599
4-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160437
4-[5-(2-chloro-3-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160482
4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160426
4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 107967119
4-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160447

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid (CID 103160384) is 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid is COC(CC(=O)O)Cn1nnnc1-c1ccc(SC)cc1.
What is the InChIKey of 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is LIWYHROVNHAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-20-10(7-12(18)19)8-17-13(14-15-16-17)9-3-5-11(21-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).