N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 150561998) has the molecular formula C15H12ClFIN5O2 and a molecular weight of 475.65 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID	150561998
Molecular Formula	C15H12ClFIN5O2
Molecular Weight	475.65 g/mol
Exact Mass	474.97
IUPAC Name	N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILES	C[C@H](NC(=O)Cn1nc2c(I)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChI	InChI=1S/C15H12ClFIN5O2/c1-8(9-2-3-10(16)11(17)6-9)20-13(24)7-22-15(25)23-14(21-22)12(18)4-5-19-23/h2-6,8H,7H2,1H3,(H,20,24)/t8-/m0/s1
InChIKey	IKAQMHWUYKTXID-QMMMGPOBSA-N
XLogP	2.17
TPSA	81.29 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.65
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-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-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 150561998) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-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-(8-iodo-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-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2c(I)ccnn2c1=O)c1ccc(Cl)c(F)c1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

The InChIKey is IKAQMHWUYKTXID-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12ClFIN5O2/c1-8(9-2-3-10(16)11(17)6-9)20-13(24)7-22-15(25)23-14(21-22)12(18)4-5-19-23/h2-6,8H,7H2,1H3,(H,20,24)/t8-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 475.65 g/mol, XLogP of 2.17, 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-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 150561998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).