1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C11H12BrFN4 — CID 54885314

IUPAC1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyVGZSAYBDKCYHSI-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54885314) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54885314
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyVGZSAYBDKCYHSI-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54885314) is 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is VGZSAYBDKCYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 299.15 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54885314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).