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

C12H14N4O3 — CID 66040608

IUPAC3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
SMILESCOc1cccc(Cc2nnnn2CCC(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-19-10-4-2-3-9(7-10)8-11-13-14-15-16(11)6-5-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyDLNILLBVCTUWGI-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.75
Rot. Bonds6

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

3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid (PubChem CID 66040608) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
PubChem CID66040608
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
SMILESCOc1cccc(Cc2nnnn2CCC(=O)O)c1
InChIInChI=1S/C12H14N4O3/c1-19-10-4-2-3-9(7-10)8-11-13-14-15-16(11)6-5-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyDLNILLBVCTUWGI-UHFFFAOYSA-N
XLogP0.75
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid (CID 66040608) is 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid is COc1cccc(Cc2nnnn2CCC(=O)O)c1.
What is the InChIKey of 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid?
The InChIKey is DLNILLBVCTUWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-10-4-2-3-9(7-10)8-11-13-14-15-16(11)6-5-12(17)18/h2-4,7H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid?
3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66040608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).