3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

C18H20N4 — CID 126453864

IUPAC3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CN(c2nnc3ccccn23)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N4/c1-18(2)13-21(12-15(18)14-8-4-3-5-9-14)17-20-19-16-10-6-7-11-22(16)17/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyDOEXMKGSQMTZJA-HNNXBMFYSA-N
MW292.39 g/mol
LogP3.36
Rot. Bonds2

About 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 126453864) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID126453864
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CN(c2nnc3ccccn23)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N4/c1-18(2)13-21(12-15(18)14-8-4-3-5-9-14)17-20-19-16-10-6-7-11-22(16)17/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyDOEXMKGSQMTZJA-HNNXBMFYSA-N
XLogP3.36
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 126453864) is 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)CN(c2nnc3ccccn23)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DOEXMKGSQMTZJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4/c1-18(2)13-21(12-15(18)14-8-4-3-5-9-14)17-20-19-16-10-6-7-11-22(16)17/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 292.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 126453864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).