2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine

C18H19N5 — CID 91653815

IUPAC2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccccn3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-7-14(8-3-1)17-20-18(22-21-17)16-10-6-12-23(16)13-15-9-4-5-11-19-15/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,21,22)/t16-/m0/s1
InChIKeyALRRJXOTBGLEEB-INIZCTEOSA-N
MW305.38 g/mol
LogP3.20
Rot. Bonds4

About 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine

2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (PubChem CID 91653815) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
PubChem CID91653815
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccccn3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-7-14(8-3-1)17-20-18(22-21-17)16-10-6-12-23(16)13-15-9-4-5-11-19-15/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,21,22)/t16-/m0/s1
InChIKeyALRRJXOTBGLEEB-INIZCTEOSA-N
XLogP3.20
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653959
2-methyl-4-[[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 126468199
3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 124568419
5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
CID 91653818
2-benzyl-6-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95817945
2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
CID 136569088
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
CID 127674473
2-methyl-4-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 95839903
2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 124615473
3-(5-fluoro-2-pyridinyl)-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 51136934
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (CID 91653815) is 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is c1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccccn3)n2)cc1.
What is the InChIKey of 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is ALRRJXOTBGLEEB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5/c1-2-7-14(8-3-1)17-20-18(22-21-17)16-10-6-12-23(16)13-15-9-4-5-11-19-15/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 305.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 91653815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).