3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H21N5O — CID 166235494

IUPAC3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(N3CCC[C@H]3COc3ccccc3)nn12
InChIInChI=1S/C18H21N5O/c1-2-16-19-20-17-10-11-18(21-23(16)17)22-12-6-7-14(22)13-24-15-8-4-3-5-9-15/h3-5,8-11,14H,2,6-7,12-13H2,1H3/t14-/m0/s1
InChIKeyRLZLAOWBVRTJQT-AWEZNQCLSA-N
MW323.40 g/mol
LogP2.73
Rot. Bonds5

About 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 166235494) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID166235494
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(N3CCC[C@H]3COc3ccccc3)nn12
InChIInChI=1S/C18H21N5O/c1-2-16-19-20-17-10-11-18(21-23(16)17)22-12-6-7-14(22)13-24-15-8-4-3-5-9-15/h3-5,8-11,14H,2,6-7,12-13H2,1H3/t14-/m0/s1
InChIKeyRLZLAOWBVRTJQT-AWEZNQCLSA-N
XLogP2.73
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166303869
N,N-dimethyl-4-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]pyrimidin-2-amine
CID 166303846
3-cyclopropyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166279008
2-methyl-7-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166303847
2-methyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166260444
2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166251605
4-methyl-2-[2-(phenoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 133310050
3-cyclopropyl-6-[3-(phenoxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133308216
4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339020
3-methyl-6-[2-(2-phenylethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133406852
4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]benzaldehyde
CID 57106797
4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]benzaldehyde
CID 11129755

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 166235494) is 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nnc2ccc(N3CCC[C@H]3COc3ccccc3)nn12.
What is the InChIKey of 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RLZLAOWBVRTJQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-16-19-20-17-10-11-18(21-23(16)17)22-12-6-7-14(22)13-24-15-8-4-3-5-9-15/h3-5,8-11,14H,2,6-7,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 323.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 166235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).