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

C18H19N5 — CID 75440794

IUPAC4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine
SMILESc1ccc(-n2cnc(CN3CCCC3c3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-5-16(6-3-1)23-14-20-18(21-23)13-22-12-4-7-17(22)15-8-10-19-11-9-15/h1-3,5-6,8-11,14,17H,4,7,12-13H2
InChIKeyBPFKKBMECZAAQF-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.00
Rot. Bonds4

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

4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine (PubChem CID 75440794) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine
PubChem CID75440794
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine
SMILESc1ccc(-n2cnc(CN3CCCC3c3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5/c1-2-5-16(6-3-1)23-14-20-18(21-23)13-22-12-4-7-17(22)15-8-10-19-11-9-15/h1-3,5-6,8-11,14,17H,4,7,12-13H2
InChIKeyBPFKKBMECZAAQF-UHFFFAOYSA-N
XLogP3.00
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine (CID 75440794) is 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine is c1ccc(-n2cnc(CN3CCCC3c3ccncc3)n2)cc1.
What is the InChIKey of 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine?
The InChIKey is BPFKKBMECZAAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c1-2-5-16(6-3-1)23-14-20-18(21-23)13-22-12-4-7-17(22)15-8-10-19-11-9-15/h1-3,5-6,8-11,14,17H,4,7,12-13H2.
What are the key properties of 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine?
4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine has a molecular weight of 305.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 75440794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).