1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one

C13H15FN4O3 — CID 121300778

IUPAC1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nnn(C)c2=O)c(OCC2CCO2)cc1F
InChIInChI=1S/C13H15FN4O3/c1-8-5-11(18-13(19)17(2)15-16-18)12(6-10(8)14)21-7-9-3-4-20-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyHLIITGBUYZNAQK-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.58
Rot. Bonds4

About 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one

1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 121300778) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID121300778
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nnn(C)c2=O)c(OCC2CCO2)cc1F
InChIInChI=1S/C13H15FN4O3/c1-8-5-11(18-13(19)17(2)15-16-18)12(6-10(8)14)21-7-9-3-4-20-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyHLIITGBUYZNAQK-UHFFFAOYSA-N
XLogP0.58
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one (CID 121300778) is 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one is Cc1cc(-n2nnn(C)c2=O)c(OCC2CCO2)cc1F.
What is the InChIKey of 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is HLIITGBUYZNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-8-5-11(18-13(19)17(2)15-16-18)12(6-10(8)14)21-7-9-3-4-20-9/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one?
1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 294.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).