N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H14BrClN4O — CID 81271915

IUPACN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyOOIBHPDAKZSTFA-UHFFFAOYSA-N
MW345.63 g/mol
LogP2.42
Rot. Bonds6

About N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 81271915) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID81271915
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyOOIBHPDAKZSTFA-UHFFFAOYSA-N
XLogP2.42
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 52.42
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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Related Compounds

N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66204860
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668
2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205453
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 81271915) is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OOIBHPDAKZSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 345.63 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81271915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).