4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

C22H24ClF3N6O2 — CID 138472267

IUPAC4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)cnn1C1CCCCO1
InChIInChI=1S/C22H24ClF3N6O2/c23-20-18(10-27-32(22(20)33)19-3-1-2-8-34-19)30-7-6-17-16(12-30)28-29-31(17)11-13-4-5-14(24)9-15(13)21(25)26/h4-5,9-10,16-17,19,21H,1-3,6-8,11-12H2
InChIKeyQFJNWZRPWWTGSO-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.50
Rot. Bonds5

About 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138472267) has the molecular formula C22H24ClF3N6O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138472267
Molecular FormulaC22H24ClF3N6O2
Molecular Weight496.92 g/mol
Exact Mass496.16
IUPAC Name4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)cnn1C1CCCCO1
InChIInChI=1S/C22H24ClF3N6O2/c23-20-18(10-27-32(22(20)33)19-3-1-2-8-34-19)30-7-6-17-16(12-30)28-29-31(17)11-13-4-5-14(24)9-15(13)21(25)26/h4-5,9-10,16-17,19,21H,1-3,6-8,11-12H2
InChIKeyQFJNWZRPWWTGSO-UHFFFAOYSA-N
XLogP4.50
TPSA75.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138472267) is 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is QFJNWZRPWWTGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O2/c23-20-18(10-27-32(22(20)33)19-3-1-2-8-34-19)30-7-6-17-16(12-30)28-29-31(17)11-13-4-5-14(24)9-15(13)21(25)26/h4-5,9-10,16-17,19,21H,1-3,6-8,11-12H2.
What are the key properties of 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 496.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).