2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one

C19H20ClFN6O2 — CID 157046416

IUPAC2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2F)c1Cn1ncc(N2CCO[C@H](C)C2)cc1=O
InChIInChI=1S/C19H20ClFN6O2/c1-12-10-25(5-6-29-12)15-8-19(28)26(22-9-15)11-18-13(2)23-24-27(18)17-4-3-14(20)7-16(17)21/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeyMXBDMKRDDBSMJG-GFCCVEGCSA-N
MW418.86 g/mol
LogP2.20
Rot. Bonds4

About 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one

2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one (PubChem CID 157046416) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one
PubChem CID157046416
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2F)c1Cn1ncc(N2CCO[C@H](C)C2)cc1=O
InChIInChI=1S/C19H20ClFN6O2/c1-12-10-25(5-6-29-12)15-8-19(28)26(22-9-15)11-18-13(2)23-24-27(18)17-4-3-14(20)7-16(17)21/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeyMXBDMKRDDBSMJG-GFCCVEGCSA-N
XLogP2.20
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one?
The IUPAC name of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one (CID 157046416) is 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one is Cc1nnn(-c2ccc(Cl)cc2F)c1Cn1ncc(N2CCO[C@H](C)C2)cc1=O.
What is the InChIKey of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one?
The InChIKey is MXBDMKRDDBSMJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-12-10-25(5-6-29-12)15-8-19(28)26(22-9-15)11-18-13(2)23-24-27(18)17-4-3-14(20)7-16(17)21/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one?
2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one has a molecular weight of 418.86 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2R)-2-methylmorpholin-4-yl]pyridazin-3-one is sourced from PubChem (CID 157046416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).