4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine

C18H18BrN5 — CID 130468673

IUPAC4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine
SMILESBrc1cc(-c2n[nH]c(C3CCN(Cc4ccccc4)C3)n2)ccn1
InChIInChI=1S/C18H18BrN5/c19-16-10-14(6-8-20-16)17-21-18(23-22-17)15-7-9-24(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,21,22,23)
InChIKeyQROAUCJOEIWGRH-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.62
Rot. Bonds4

About 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine

4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine (PubChem CID 130468673) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine.

Molecular Properties

Compound Name4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine
PubChem CID130468673
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine
SMILESBrc1cc(-c2n[nH]c(C3CCN(Cc4ccccc4)C3)n2)ccn1
InChIInChI=1S/C18H18BrN5/c19-16-10-14(6-8-20-16)17-21-18(23-22-17)15-7-9-24(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,21,22,23)
InChIKeyQROAUCJOEIWGRH-UHFFFAOYSA-N
XLogP3.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine?
The IUPAC name of 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine (CID 130468673) is 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine.
What is the SMILES notation for 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine?
The canonical SMILES for 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine is Brc1cc(-c2n[nH]c(C3CCN(Cc4ccccc4)C3)n2)ccn1.
What is the InChIKey of 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine?
The InChIKey is QROAUCJOEIWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c19-16-10-14(6-8-20-16)17-21-18(23-22-17)15-7-9-24(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,21,22,23).
What are the key properties of 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine?
4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine has a molecular weight of 384.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-bromopyridine is sourced from PubChem (CID 130468673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).