N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C15H13ClFN5O2 — CID 151043804

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFN5O2/c1-9(10-4-5-11(16)12(17)7-10)19-14(23)8-21-15(24)22-13(20-21)3-2-6-18-22/h2-7,9H,8H2,1H3,(H,19,23)/t9-/m0/s1
InChIKeyMCQKPQHLCYEXPZ-VIFPVBQESA-N
MW349.75 g/mol
LogP1.56
Rot. Bonds4

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 151043804) has the molecular formula C15H13ClFN5O2 and a molecular weight of 349.75 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID151043804
Molecular FormulaC15H13ClFN5O2
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFN5O2/c1-9(10-4-5-11(16)12(17)7-10)19-14(23)8-21-15(24)22-13(20-21)3-2-6-18-22/h2-7,9H,8H2,1H3,(H,19,23)/t9-/m0/s1
InChIKeyMCQKPQHLCYEXPZ-VIFPVBQESA-N
XLogP1.56
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 151043804) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is MCQKPQHLCYEXPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClFN5O2/c1-9(10-4-5-11(16)12(17)7-10)19-14(23)8-21-15(24)22-13(20-21)3-2-6-18-22/h2-7,9H,8H2,1H3,(H,19,23)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 349.75 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 151043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).