1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H11FN6O2 — CID 140707093

IUPAC1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(F)c2COc2cnccn2)c1=O
InChIInChI=1S/C13H11FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3
InChIKeyGXDODMGSZLCAIG-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.47
Rot. Bonds4

About 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707093) has the molecular formula C13H11FN6O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707093
Molecular FormulaC13H11FN6O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Name1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(F)c2COc2cnccn2)c1=O
InChIInChI=1S/C13H11FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3
InChIKeyGXDODMGSZLCAIG-UHFFFAOYSA-N
XLogP0.47
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707093) is 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(F)c2COc2cnccn2)c1=O.
What is the InChIKey of 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is GXDODMGSZLCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3.
What are the key properties of 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 302.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).