N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H14ClFN4O — CID 66207079

IUPACN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C12H14ClFN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(13)6-11(12)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyHWLNGBLLQRWPPQ-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.80
Rot. Bonds6

About N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66207079) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66207079
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C12H14ClFN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(13)6-11(12)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyHWLNGBLLQRWPPQ-UHFFFAOYSA-N
XLogP1.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.80
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-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66204860
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205453
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 116813919
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 66207079) is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc(Cl)cc2F)nn1.
What is the InChIKey of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HWLNGBLLQRWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c1-19-5-4-15-7-10-8-18(17-16-10)12-3-2-9(13)6-11(12)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 284.72 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66207079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).