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

C17H16ClF3N6O — CID 138472258

IUPAC5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N6O/c18-15-14(6-22-24-17(15)28)26-4-3-13-12(8-26)23-25-27(13)7-9-1-2-10(19)5-11(9)16(20)21/h1-2,5-6,12-13,16H,3-4,7-8H2,(H,24,28)
InChIKeyDRTWTHSTWGNIGE-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.33
Rot. Bonds4

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

5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (PubChem CID 138472258) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
PubChem CID138472258
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N6O/c18-15-14(6-22-24-17(15)28)26-4-3-13-12(8-26)23-25-27(13)7-9-1-2-10(19)5-11(9)16(20)21/h1-2,5-6,12-13,16H,3-4,7-8H2,(H,24,28)
InChIKeyDRTWTHSTWGNIGE-UHFFFAOYSA-N
XLogP3.33
TPSA76.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (CID 138472258) is 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The InChIKey is DRTWTHSTWGNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c18-15-14(6-22-24-17(15)28)26-4-3-13-12(8-26)23-25-27(13)7-9-1-2-10(19)5-11(9)16(20)21/h1-2,5-6,12-13,16H,3-4,7-8H2,(H,24,28).
What are the key properties of 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one has a molecular weight of 412.80 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).