4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol

C16H17F2N5O — CID 133495844

IUPAC4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccc2nnc(C(F)F)n2n1)c1ccccc1
InChIInChI=1S/C16H17F2N5O/c1-16(24,11-5-3-2-4-6-11)9-10-19-12-7-8-13-20-21-15(14(17)18)23(13)22-12/h2-8,14,24H,9-10H2,1H3,(H,19,22)
InChIKeyCXPAEIJCOQLIKX-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.77
Rot. Bonds6

About 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol

4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol (PubChem CID 133495844) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol
PubChem CID133495844
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccc2nnc(C(F)F)n2n1)c1ccccc1
InChIInChI=1S/C16H17F2N5O/c1-16(24,11-5-3-2-4-6-11)9-10-19-12-7-8-13-20-21-15(14(17)18)23(13)22-12/h2-8,14,24H,9-10H2,1H3,(H,19,22)
InChIKeyCXPAEIJCOQLIKX-UHFFFAOYSA-N
XLogP2.77
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol (CID 133495844) is 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol is CC(O)(CCNc1ccc2nnc(C(F)F)n2n1)c1ccccc1.
What is the InChIKey of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol?
The InChIKey is CXPAEIJCOQLIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-16(24,11-5-3-2-4-6-11)9-10-19-12-7-8-13-20-21-15(14(17)18)23(13)22-12/h2-8,14,24H,9-10H2,1H3,(H,19,22).
What are the key properties of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol?
4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol has a molecular weight of 333.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 133495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).