4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (PubChem CID 157227152) has the molecular formula C64H48F4N18O5S and a molecular weight of 1257.27 g/mol. Its IUPAC name is 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

Molecular Properties

Compound Name	4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
PubChem CID	157227152
Molecular Formula	C64H48F4N18O5S
Molecular Weight	1257.27 g/mol
Exact Mass	1256.37
IUPAC Name	4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
SMILES	COc1ccc2c(OCc3nnc4ccc(-c5cc(C)cc(F)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChI	InChI=1S/C23H18FN5O2.C21H14F3N7O.C20H16N6O2S/c1-14-9-15(11-16(24)10-14)19-5-6-22-26-27-23(29(22)28-19)13-31-21-7-8-25-20-12-17(30-2)3-4-18(20)21;1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11;1-12-9-18(29-25-12)15-5-6-19-22-23-20(26(19)24-15)11-28-17-7-8-21-16-10-13(27-2)3-4-14(16)17/h3-12H,13H2,1-2H3;2-9H,10H2,1H3,(H,25,26);3-10H,11H2,1-2H3
InChIKey	ATRDDGARTCPCEE-UHFFFAOYSA-N
XLogP	11.84
TPSA	251.87 Å²
H-Bond Donors	1
H-Bond Acceptors	24
Rotatable Bonds	15
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.27
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The IUPAC name of 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (CID 157227152) is 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

What is the SMILES notation for 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The canonical SMILES for 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is COc1ccc2c(OCc3nnc4ccc(-c5cc(C)cc(F)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1.

What is the InChIKey of 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The InChIKey is ATRDDGARTCPCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2.C21H14F3N7O.C20H16N6O2S/c1-14-9-15(11-16(24)10-14)19-5-6-22-26-27-23(29(22)28-19)13-31-21-7-8-25-20-12-17(30-2)3-4-18(20)21;1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11;1-12-9-18(29-25-12)15-5-6-19-22-23-20(26(19)24-15)11-28-17-7-8-21-16-10-13(27-2)3-4-14(16)17/h3-12H,13H2,1-2H3;2-9H,10H2,1H3,(H,25,26);3-10H,11H2,1-2H3.

What are the key properties of 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

Where does this data come from?

All data for 4-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole;7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 157227152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).