3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid

C12H14N4O3 — CID 66045312

IUPAC3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cccc(-c2nnnn2C(C)CC(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)19-2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPLYLFAGQBXQZNA-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.38
Rot. Bonds5

About 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid

3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66045312) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66045312
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cccc(-c2nnnn2C(C)CC(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)19-2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPLYLFAGQBXQZNA-UHFFFAOYSA-N
XLogP1.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66042629
3-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66044352
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627
3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 79206504
3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid
CID 66043236
2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
CID 139800095
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 81262400
3-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 66043635
3-[5-(5-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 66044111
3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid
CID 104615854
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66041023

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid (CID 66045312) is 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid is COc1cccc(-c2nnnn2C(C)CC(=O)O)c1.
What is the InChIKey of 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is PLYLFAGQBXQZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)19-2/h3-5,7-8H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxyphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66045312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).