6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile

C19H16F3N7O — CID 138471989

IUPAC6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
SMILESCC(c1ccccc1C(F)(F)F)n1nnc2c1CCN(c1cn[nH]c(=O)c1C#N)C2
InChIInChI=1S/C19H16F3N7O/c1-11(12-4-2-3-5-14(12)19(20,21)22)29-16-6-7-28(10-15(16)25-27-29)17-9-24-26-18(30)13(17)8-23/h2-5,9,11H,6-7,10H2,1H3,(H,26,30)
InChIKeyIAINCLUOZZZBQV-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.42
Rot. Bonds3

About 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile

6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile (PubChem CID 138471989) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
PubChem CID138471989
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
SMILESCC(c1ccccc1C(F)(F)F)n1nnc2c1CCN(c1cn[nH]c(=O)c1C#N)C2
InChIInChI=1S/C19H16F3N7O/c1-11(12-4-2-3-5-14(12)19(20,21)22)29-16-6-7-28(10-15(16)25-27-29)17-9-24-26-18(30)13(17)8-23/h2-5,9,11H,6-7,10H2,1H3,(H,26,30)
InChIKeyIAINCLUOZZZBQV-UHFFFAOYSA-N
XLogP2.42
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The IUPAC name of 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile (CID 138471989) is 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile is CC(c1ccccc1C(F)(F)F)n1nnc2c1CCN(c1cn[nH]c(=O)c1C#N)C2.
What is the InChIKey of 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The InChIKey is IAINCLUOZZZBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O/c1-11(12-4-2-3-5-14(12)19(20,21)22)29-16-6-7-28(10-15(16)25-27-29)17-9-24-26-18(30)13(17)8-23/h2-5,9,11H,6-7,10H2,1H3,(H,26,30).
What are the key properties of 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile has a molecular weight of 415.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138471989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).