2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

C13H9F3N6O — CID 71909992

IUPAC2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-6-7-12(23)21(18-10)8-11-17-19-20-22(11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyKKHGYBMYEDQYLT-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.29
Rot. Bonds3

About 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 71909992) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID71909992
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-6-7-12(23)21(18-10)8-11-17-19-20-22(11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyKKHGYBMYEDQYLT-UHFFFAOYSA-N
XLogP1.29
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 71909992) is 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is O=c1ccc(C(F)(F)F)nn1Cc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is KKHGYBMYEDQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)10-6-7-12(23)21(18-10)8-11-17-19-20-22(11)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 322.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 71909992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).