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

C18H19N5 — CID 91653959

IUPAC4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-5-15(6-3-1)17-20-18(22-21-17)16-7-4-12-23(16)13-14-8-10-19-11-9-14/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,20,21,22)/t16-/m0/s1
InChIKeyOGJVDMCZJPSFJC-INIZCTEOSA-N
MW305.38 g/mol
LogP3.20
Rot. Bonds4

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

4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (PubChem CID 91653959) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
PubChem CID91653959
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-5-15(6-3-1)17-20-18(22-21-17)16-7-4-12-23(16)13-14-8-10-19-11-9-14/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,20,21,22)/t16-/m0/s1
InChIKeyOGJVDMCZJPSFJC-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

Topiroxostat
CID 5288320
Forasartan
CID 132706
2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 2803172
5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine
CID 199040
2-(3-(2-Pyridinyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 314836
3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)
CID 2443499
1H-1,2,4-Triazole, 5-(4-pyridyl)-
CID 203621
3-(Pyridin-3-yl)-1H-1,2,4-triazol-5-amine
CID 215363
3,5-bis(2-methylpyridin-4-yl)-1H-1,2,4-triazole
CID 20309751
Isonicotinaldehyde [4,6-di(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone
CID 9592854
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (CID 91653959) is 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is c1ccc(-c2n[nH]c([C@@H]3CCCN3Cc3ccncc3)n2)cc1.
What is the InChIKey of 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is OGJVDMCZJPSFJC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5/c1-2-5-15(6-3-1)17-20-18(22-21-17)16-7-4-12-23(16)13-14-8-10-19-11-9-14/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
4-[[(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 4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 91653959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).