6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H14ClFN4 — CID 58190629

IUPAC6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]C([2H])([2H])C(C)(C)c1cc2nnc(-c3ccccc3F)n2nc1Cl
InChIInChI=1S/C15H14ClFN4/c1-15(2,3)10-8-12-18-19-14(21(12)20-13(10)16)9-6-4-5-7-11(9)17/h4-8H,1-3H3/i1D3
InChIKeyKXRSWXZVHQRQTP-FIBGUPNXSA-N
MW307.77 g/mol
LogP3.88
Rot. Bonds1

About 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 58190629) has the molecular formula C15H14ClFN4 and a molecular weight of 307.77 g/mol. Its IUPAC name is 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID58190629
Molecular FormulaC15H14ClFN4
Molecular Weight307.77 g/mol
Exact Mass307.11
IUPAC Name6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]C([2H])([2H])C(C)(C)c1cc2nnc(-c3ccccc3F)n2nc1Cl
InChIInChI=1S/C15H14ClFN4/c1-15(2,3)10-8-12-18-19-14(21(12)20-13(10)16)9-6-4-5-7-11(9)17/h4-8H,1-3H3/i1D3
InChIKeyKXRSWXZVHQRQTP-FIBGUPNXSA-N
XLogP3.88
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 58190629) is 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is [2H]C([2H])([2H])C(C)(C)c1cc2nnc(-c3ccccc3F)n2nc1Cl.
What is the InChIKey of 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KXRSWXZVHQRQTP-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H14ClFN4/c1-15(2,3)10-8-12-18-19-14(21(12)20-13(10)16)9-6-4-5-7-11(9)17/h4-8H,1-3H3/i1D3.
What are the key properties of 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 307.77 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-fluorophenyl)-7-(1,1,1-trideuterio-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 58190629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).