4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one

C22H25ClF4N6O2 — CID 138471919

IUPAC4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one
SMILESO=C1C(Cl)C(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)C=NN1C1CCCCO1
InChIInChI=1S/C22H25ClF4N6O2/c23-20-18(10-28-33(21(20)34)19-3-1-2-8-35-19)31-7-6-17-16(12-31)29-30-32(17)11-13-4-5-14(24)9-15(13)22(25,26)27/h4-5,9-10,16-20H,1-3,6-8,11-12H2
InChIKeyWALDSKHKJWAVON-UHFFFAOYSA-N
MW516.93 g/mol
LogP3.80
Rot. Bonds4

About 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one

4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one (PubChem CID 138471919) has the molecular formula C22H25ClF4N6O2 and a molecular weight of 516.93 g/mol. Its IUPAC name is 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one
PubChem CID138471919
Molecular FormulaC22H25ClF4N6O2
Molecular Weight516.93 g/mol
Exact Mass516.17
IUPAC Name4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one
SMILESO=C1C(Cl)C(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)C=NN1C1CCCCO1
InChIInChI=1S/C22H25ClF4N6O2/c23-20-18(10-28-33(21(20)34)19-3-1-2-8-35-19)31-7-6-17-16(12-31)29-30-32(17)11-13-4-5-14(24)9-15(13)22(25,26)27/h4-5,9-10,16-20H,1-3,6-8,11-12H2
InChIKeyWALDSKHKJWAVON-UHFFFAOYSA-N
XLogP3.80
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one (CID 138471919) is 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one is O=C1C(Cl)C(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)C=NN1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is WALDSKHKJWAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF4N6O2/c23-20-18(10-28-33(21(20)34)19-3-1-2-8-35-19)31-7-6-17-16(12-31)29-30-32(17)11-13-4-5-14(24)9-15(13)22(25,26)27/h4-5,9-10,16-20H,1-3,6-8,11-12H2.
What are the key properties of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one?
4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 516.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 138471919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).