6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine

C12H16BrN5 — CID 117257133

IUPAC6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCN1CCN(Cc2nnc3ccc(Br)cn23)CC1
InChIInChI=1S/C12H16BrN5/c1-16-4-6-17(7-5-16)9-12-15-14-11-3-2-10(13)8-18(11)12/h2-3,8H,4-7,9H2,1H3
InChIKeyGPGXFJBEPDKTKU-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.24
Rot. Bonds2

About 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine

6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117257133) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117257133
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCN1CCN(Cc2nnc3ccc(Br)cn23)CC1
InChIInChI=1S/C12H16BrN5/c1-16-4-6-17(7-5-16)9-12-15-14-11-3-2-10(13)8-18(11)12/h2-3,8H,4-7,9H2,1H3
InChIKeyGPGXFJBEPDKTKU-UHFFFAOYSA-N
XLogP1.24
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 117257133) is 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine is CN1CCN(Cc2nnc3ccc(Br)cn23)CC1.
What is the InChIKey of 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GPGXFJBEPDKTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-16-4-6-17(7-5-16)9-12-15-14-11-3-2-10(13)8-18(11)12/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 310.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117257133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).