1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one

C14H11F3N6O2 — CID 140707209

IUPAC1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2cnccn2)c1=O
InChIInChI=1S/C14H11F3N6O2/c1-22-13(24)23(21-20-22)11-4-2-3-10(14(15,16)17)9(11)8-25-12-7-18-5-6-19-12/h2-7H,8H2,1H3
InChIKeySIKKFZVKWOOPPV-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.35
Rot. Bonds4

About 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one

1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 140707209) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID140707209
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC Name1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2cnccn2)c1=O
InChIInChI=1S/C14H11F3N6O2/c1-22-13(24)23(21-20-22)11-4-2-3-10(14(15,16)17)9(11)8-25-12-7-18-5-6-19-12/h2-7H,8H2,1H3
InChIKeySIKKFZVKWOOPPV-UHFFFAOYSA-N
XLogP1.35
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 140707209) is 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one is Cn1nnn(-c2cccc(C(F)(F)F)c2COc2cnccn2)c1=O.
What is the InChIKey of 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is SIKKFZVKWOOPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c1-22-13(24)23(21-20-22)11-4-2-3-10(14(15,16)17)9(11)8-25-12-7-18-5-6-19-12/h2-7H,8H2,1H3.
What are the key properties of 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 352.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(pyrazin-2-yloxymethyl)-3-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 140707209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).