N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine

C12H14Br2N4 — CID 66205081

IUPACN-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Br)ccc2Br)nn1
InChIInChI=1S/C12H14Br2N4/c1-2-5-15-7-10-8-18(17-16-10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyWQVXHPOXFNSXPN-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.29
Rot. Bonds5

About N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66205081) has the molecular formula C12H14Br2N4 and a molecular weight of 374.08 g/mol. Its IUPAC name is N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66205081
Molecular FormulaC12H14Br2N4
Molecular Weight374.08 g/mol
Exact Mass371.96
IUPAC NameN-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Br)ccc2Br)nn1
InChIInChI=1S/C12H14Br2N4/c1-2-5-15-7-10-8-18(17-16-10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyWQVXHPOXFNSXPN-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
1-[1-(2,5-dibromophenyl)triazol-4-yl]-N-methylmethanamine
CID 66204877
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430
N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66207319
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
CID 66204894
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine
CID 136543431
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66205081) is N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2cc(Br)ccc2Br)nn1.
What is the InChIKey of N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WQVXHPOXFNSXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4/c1-2-5-15-7-10-8-18(17-16-10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 374.08 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66205081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).