2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol

C13H9BrCl2N4O — CID 86806865

IUPAC2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1nc2ccc(Br)cn2n1
InChIInChI=1S/C13H9BrCl2N4O/c14-8-1-2-11-18-13(19-20(11)6-8)17-5-7-3-9(15)4-10(16)12(7)21/h1-4,6,21H,5H2,(H,17,19)
InChIKeyVEWGDPJBAZYZFB-UHFFFAOYSA-N
MW388.05 g/mol
LogP4.12
Rot. Bonds3

About 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol

2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol (PubChem CID 86806865) has the molecular formula C13H9BrCl2N4O and a molecular weight of 388.05 g/mol. Its IUPAC name is 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol
PubChem CID86806865
Molecular FormulaC13H9BrCl2N4O
Molecular Weight388.05 g/mol
Exact Mass385.93
IUPAC Name2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1nc2ccc(Br)cn2n1
InChIInChI=1S/C13H9BrCl2N4O/c14-8-1-2-11-18-13(19-20(11)6-8)17-5-7-3-9(15)4-10(16)12(7)21/h1-4,6,21H,5H2,(H,17,19)
InChIKeyVEWGDPJBAZYZFB-UHFFFAOYSA-N
XLogP4.12
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.05
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol (CID 86806865) is 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CNc1nc2ccc(Br)cn2n1.
What is the InChIKey of 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol?
The InChIKey is VEWGDPJBAZYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N4O/c14-8-1-2-11-18-13(19-20(11)6-8)17-5-7-3-9(15)4-10(16)12(7)21/h1-4,6,21H,5H2,(H,17,19).
What are the key properties of 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol?
2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol has a molecular weight of 388.05 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 86806865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).