4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C24H25N5O — CID 59338982

IUPAC4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(N4CCC(CCc5ccccc5)C4)nn23)cc1
InChIInChI=1S/C24H25N5O/c30-21-10-8-19(9-11-21)16-24-26-25-22-12-13-23(27-29(22)24)28-15-14-20(17-28)7-6-18-4-2-1-3-5-18/h1-5,8-13,20,30H,6-7,14-17H2
InChIKeyOMUFQNIODVRJFG-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.88
Rot. Bonds6

About 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 59338982) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID59338982
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(N4CCC(CCc5ccccc5)C4)nn23)cc1
InChIInChI=1S/C24H25N5O/c30-21-10-8-19(9-11-21)16-24-26-25-22-12-13-23(27-29(22)24)28-15-14-20(17-28)7-6-18-4-2-1-3-5-18/h1-5,8-13,20,30H,6-7,14-17H2
InChIKeyOMUFQNIODVRJFG-UHFFFAOYSA-N
XLogP3.88
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 59338982) is 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(N4CCC(CCc5ccccc5)C4)nn23)cc1.
What is the InChIKey of 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is OMUFQNIODVRJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c30-21-10-8-19(9-11-21)16-24-26-25-22-12-13-23(27-29(22)24)28-15-14-20(17-28)7-6-18-4-2-1-3-5-18/h1-5,8-13,20,30H,6-7,14-17H2.
What are the key properties of 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 399.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(2-phenylethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 59338982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).