4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one

C17H15FN8O — CID 167939418

IUPAC4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccc3nnc(-c4cccc(F)c4)n3n2)n1C1CC1
InChIInChI=1S/C17H15FN8O/c18-11-3-1-2-10(8-11)16-22-20-14-7-6-13(24-26(14)16)19-9-15-21-23-17(27)25(15)12-4-5-12/h1-3,6-8,12H,4-5,9H2,(H,19,24)(H,23,27)
InChIKeyRUPZQFMUEOHVHX-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.76
Rot. Bonds5

About 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 167939418) has the molecular formula C17H15FN8O and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one
PubChem CID167939418
Molecular FormulaC17H15FN8O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccc3nnc(-c4cccc(F)c4)n3n2)n1C1CC1
InChIInChI=1S/C17H15FN8O/c18-11-3-1-2-10(8-11)16-22-20-14-7-6-13(24-26(14)16)19-9-15-21-23-17(27)25(15)12-4-5-12/h1-3,6-8,12H,4-5,9H2,(H,19,24)(H,23,27)
InChIKeyRUPZQFMUEOHVHX-UHFFFAOYSA-N
XLogP1.76
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one (CID 167939418) is 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2ccc3nnc(-c4cccc(F)c4)n3n2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RUPZQFMUEOHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O/c18-11-3-1-2-10(8-11)16-22-20-14-7-6-13(24-26(14)16)19-9-15-21-23-17(27)25(15)12-4-5-12/h1-3,6-8,12H,4-5,9H2,(H,19,24)(H,23,27).
What are the key properties of 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 366.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167939418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).