4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one

C18H23ClF2N6O — CID 138484136

IUPAC4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
SMILESC[C@H]1C2NNN(Cc3ccccc3C(F)F)C2CCN1C1=CNNC(=O)C1Cl
InChIInChI=1S/C18H23ClF2N6O/c1-10-16-13(6-7-26(10)14-8-22-24-18(28)15(14)19)27(25-23-16)9-11-4-2-3-5-12(11)17(20)21/h2-5,8,10,13,15-17,22-23,25H,6-7,9H2,1H3,(H,24,28)/t10-,13?,15?,16?/m0/s1
InChIKeyZUNBXDIRLDPTOD-UMMHBCQQSA-N
MW412.87 g/mol
LogP1.36
Rot. Bonds4

About 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one

4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one (PubChem CID 138484136) has the molecular formula C18H23ClF2N6O and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
PubChem CID138484136
Molecular FormulaC18H23ClF2N6O
Molecular Weight412.87 g/mol
Exact Mass412.16
IUPAC Name4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
SMILESC[C@H]1C2NNN(Cc3ccccc3C(F)F)C2CCN1C1=CNNC(=O)C1Cl
InChIInChI=1S/C18H23ClF2N6O/c1-10-16-13(6-7-26(10)14-8-22-24-18(28)15(14)19)27(25-23-16)9-11-4-2-3-5-12(11)17(20)21/h2-5,8,10,13,15-17,22-23,25H,6-7,9H2,1H3,(H,24,28)/t10-,13?,15?,16?/m0/s1
InChIKeyZUNBXDIRLDPTOD-UMMHBCQQSA-N
XLogP1.36
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one (CID 138484136) is 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one is C[C@H]1C2NNN(Cc3ccccc3C(F)F)C2CCN1C1=CNNC(=O)C1Cl.
What is the InChIKey of 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The InChIKey is ZUNBXDIRLDPTOD-UMMHBCQQSA-N. The full InChI is InChI=1S/C18H23ClF2N6O/c1-10-16-13(6-7-26(10)14-8-22-24-18(28)15(14)19)27(25-23-16)9-11-4-2-3-5-12(11)17(20)21/h2-5,8,10,13,15-17,22-23,25H,6-7,9H2,1H3,(H,24,28)/t10-,13?,15?,16?/m0/s1.
What are the key properties of 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one has a molecular weight of 412.87 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one is sourced from PubChem (CID 138484136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).