3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine

C15H12FN5O — CID 23609044

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine
SMILESC#CCOc1nnc(C)c2nnn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C15H12FN5O/c1-3-8-22-15-14-13(10(2)17-19-15)18-20-21(14)9-11-4-6-12(16)7-5-11/h1,4-7H,8-9H2,2H3
InChIKeyLCADHNREMDVYFR-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.73
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine

3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine (PubChem CID 23609044) has the molecular formula C15H12FN5O and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine
PubChem CID23609044
Molecular FormulaC15H12FN5O
Molecular Weight297.29 g/mol
Exact Mass297.10
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine
SMILESC#CCOc1nnc(C)c2nnn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C15H12FN5O/c1-3-8-22-15-14-13(10(2)17-19-15)18-20-21(14)9-11-4-6-12(16)7-5-11/h1,4-7H,8-9H2,2H3
InChIKeyLCADHNREMDVYFR-UHFFFAOYSA-N
XLogP1.73
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine (CID 23609044) is 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine is C#CCOc1nnc(C)c2nnn(Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine?
The InChIKey is LCADHNREMDVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O/c1-3-8-22-15-14-13(10(2)17-19-15)18-20-21(14)9-11-4-6-12(16)7-5-11/h1,4-7H,8-9H2,2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine?
3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine has a molecular weight of 297.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine is sourced from PubChem (CID 23609044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).