N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C10H12Br2N4O — CID 55202670

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c(Br)o1
InChIInChI=1S/C10H12Br2N4O/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3
InChIKeyNXZRZVLODIGDMM-UHFFFAOYSA-N
MW364.04 g/mol
LogP2.27
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 55202670) has the molecular formula C10H12Br2N4O and a molecular weight of 364.04 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID55202670
Molecular FormulaC10H12Br2N4O
Molecular Weight364.04 g/mol
Exact Mass361.94
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c(Br)o1
InChIInChI=1S/C10H12Br2N4O/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3
InChIKeyNXZRZVLODIGDMM-UHFFFAOYSA-N
XLogP2.27
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.04
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 55202670) is N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc(Br)c(Br)o1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is NXZRZVLODIGDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N4O/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 364.04 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 55202670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).