2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol

C11H12BrClN4O — CID 171349928

IUPAC2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C11H12BrClN4O/c12-8-1-2-11(10(13)5-8)17-7-9(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2
InChIKeyKMLHDDWJFONKBR-UHFFFAOYSA-N
MW331.60 g/mol
LogP1.77
Rot. Bonds5

About 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol

2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol (PubChem CID 171349928) has the molecular formula C11H12BrClN4O and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol
PubChem CID171349928
Molecular FormulaC11H12BrClN4O
Molecular Weight331.60 g/mol
Exact Mass329.99
IUPAC Name2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C11H12BrClN4O/c12-8-1-2-11(10(13)5-8)17-7-9(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2
InChIKeyKMLHDDWJFONKBR-UHFFFAOYSA-N
XLogP1.77
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The IUPAC name of 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol (CID 171349928) is 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The canonical SMILES for 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol is OCCNCc1cn(-c2ccc(Br)cc2Cl)nn1.
What is the InChIKey of 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The InChIKey is KMLHDDWJFONKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O/c12-8-1-2-11(10(13)5-8)17-7-9(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2.
What are the key properties of 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol?
2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol has a molecular weight of 331.60 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol is sourced from PubChem (CID 171349928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).