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

C14H12F2N6O2 — CID 140707185

IUPAC1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)F)c2COc2cnccn2)c1=O
InChIInChI=1S/C14H12F2N6O2/c1-21-14(23)22(20-19-21)11-4-2-3-9(13(15)16)10(11)8-24-12-7-17-5-6-18-12/h2-7,13H,8H2,1H3
InChIKeyQBEBRWUEQJODRO-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.27
Rot. Bonds5

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

1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707185) has the molecular formula C14H12F2N6O2 and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707185
Molecular FormulaC14H12F2N6O2
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Name1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)F)c2COc2cnccn2)c1=O
InChIInChI=1S/C14H12F2N6O2/c1-21-14(23)22(20-19-21)11-4-2-3-9(13(15)16)10(11)8-24-12-7-17-5-6-18-12/h2-7,13H,8H2,1H3
InChIKeyQBEBRWUEQJODRO-UHFFFAOYSA-N
XLogP1.27
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707185) is 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C(F)F)c2COc2cnccn2)c1=O.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is QBEBRWUEQJODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O2/c1-21-14(23)22(20-19-21)11-4-2-3-9(13(15)16)10(11)8-24-12-7-17-5-6-18-12/h2-7,13H,8H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 334.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).