N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H12ClFN6O — CID 16735651

IUPACN-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cn1
InChIInChI=1S/C17H12ClFN6O/c18-11-2-1-3-12(8-11)21-15-6-7-16-22-23-17(25(16)24-15)10-26-13-4-5-14(19)20-9-13/h1-9H,10H2,(H,21,24)
InChIKeyNABHPZHUFJPHPD-UHFFFAOYSA-N
MW370.78 g/mol
LogP3.63
Rot. Bonds5

About N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16735651) has the molecular formula C17H12ClFN6O and a molecular weight of 370.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16735651
Molecular FormulaC17H12ClFN6O
Molecular Weight370.78 g/mol
Exact Mass370.07
IUPAC NameN-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cn1
InChIInChI=1S/C17H12ClFN6O/c18-11-2-1-3-12(8-11)21-15-6-7-16-22-23-17(25(16)24-15)10-26-13-4-5-14(19)20-9-13/h1-9H,10H2,(H,21,24)
InChIKeyNABHPZHUFJPHPD-UHFFFAOYSA-N
XLogP3.63
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16735651) is N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cn1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NABHPZHUFJPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O/c18-11-2-1-3-12(8-11)21-15-6-7-16-22-23-17(25(16)24-15)10-26-13-4-5-14(19)20-9-13/h1-9H,10H2,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 370.78 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(6-fluoro-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16735651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).