3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid

C12H13FN4O2 — CID 66043221

IUPAC3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O2/c1-7-5-9(3-4-10(7)13)12-14-15-16-17(12)8(2)6-11(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyWKYOTIKVFXURBY-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.82
Rot. Bonds4

About 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid

3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66043221) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66043221
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O2/c1-7-5-9(3-4-10(7)13)12-14-15-16-17(12)8(2)6-11(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyWKYOTIKVFXURBY-UHFFFAOYSA-N
XLogP1.82
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid (CID 66043221) is 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid is Cc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is WKYOTIKVFXURBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-7-5-9(3-4-10(7)13)12-14-15-16-17(12)8(2)6-11(18)19/h3-5,8H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).