3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H14FN5 — CID 39348578

IUPAC3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCc1nnc2ccc(NCc3ccc(F)cc3)nn12
InChIInChI=1S/C14H14FN5/c1-2-13-17-18-14-8-7-12(19-20(13)14)16-9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,19)
InChIKeyZOWBEJCTOOCWBN-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.44
Rot. Bonds4

About 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 39348578) has the molecular formula C14H14FN5 and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID39348578
Molecular FormulaC14H14FN5
Molecular Weight271.30 g/mol
Exact Mass271.12
IUPAC Name3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCc1nnc2ccc(NCc3ccc(F)cc3)nn12
InChIInChI=1S/C14H14FN5/c1-2-13-17-18-14-8-7-12(19-20(13)14)16-9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,19)
InChIKeyZOWBEJCTOOCWBN-UHFFFAOYSA-N
XLogP2.44
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 39348578) is 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCc1nnc2ccc(NCc3ccc(F)cc3)nn12.
What is the InChIKey of 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZOWBEJCTOOCWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5/c1-2-13-17-18-14-8-7-12(19-20(13)14)16-9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,19).
What are the key properties of 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 271.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 39348578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).