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

C17H21N5O — CID 133495766

IUPAC4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol
SMILESCCc1nnc2ccc(NCCC(C)(O)c3ccccc3)nn12
InChIInChI=1S/C17H21N5O/c1-3-15-19-20-16-10-9-14(21-22(15)16)18-12-11-17(2,23)13-7-5-4-6-8-13/h4-10,23H,3,11-12H2,1-2H3,(H,18,21)
InChIKeyDMGMDCIINHCPPT-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.40
Rot. Bonds6

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

4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol (PubChem CID 133495766) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol
PubChem CID133495766
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol
SMILESCCc1nnc2ccc(NCCC(C)(O)c3ccccc3)nn12
InChIInChI=1S/C17H21N5O/c1-3-15-19-20-16-10-9-14(21-22(15)16)18-12-11-17(2,23)13-7-5-4-6-8-13/h4-10,23H,3,11-12H2,1-2H3,(H,18,21)
InChIKeyDMGMDCIINHCPPT-UHFFFAOYSA-N
XLogP2.40
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol (CID 133495766) is 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol is CCc1nnc2ccc(NCCC(C)(O)c3ccccc3)nn12.
What is the InChIKey of 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol?
The InChIKey is DMGMDCIINHCPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-15-19-20-16-10-9-14(21-22(15)16)18-12-11-17(2,23)13-7-5-4-6-8-13/h4-10,23H,3,11-12H2,1-2H3,(H,18,21).
What are the key properties of 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol?
4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 133495766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).