[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

C13H17BrN6 — CID 107517334

IUPAC[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(-c3ncccc3Br)n2)C1
InChIInChI=1S/C13H17BrN6/c14-10-4-1-5-16-11(10)12-17-13(19-18-12)20-6-2-3-9(7-15)8-20/h1,4-5,9H,2-3,6-8,15H2,(H,17,18,19)
InChIKeyIYPUEGUYVKWUNK-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.80
Rot. Bonds3

About [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 107517334) has the molecular formula C13H17BrN6 and a molecular weight of 337.23 g/mol. Its IUPAC name is [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID107517334
Molecular FormulaC13H17BrN6
Molecular Weight337.23 g/mol
Exact Mass336.07
IUPAC Name[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(-c3ncccc3Br)n2)C1
InChIInChI=1S/C13H17BrN6/c14-10-4-1-5-16-11(10)12-17-13(19-18-12)20-6-2-3-9(7-15)8-20/h1,4-5,9H,2-3,6-8,15H2,(H,17,18,19)
InChIKeyIYPUEGUYVKWUNK-UHFFFAOYSA-N
XLogP1.80
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 107517334) is [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(-c3ncccc3Br)n2)C1.
What is the InChIKey of [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is IYPUEGUYVKWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6/c14-10-4-1-5-16-11(10)12-17-13(19-18-12)20-6-2-3-9(7-15)8-20/h1,4-5,9H,2-3,6-8,15H2,(H,17,18,19).
What are the key properties of [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 337.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 107517334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).