N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine

C13H16ClFN4O — CID 114859941

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-13-17-9-19(18-13)8-10-2-3-11(14)6-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyXMSGQSYYQWWBIV-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.85
Rot. Bonds7

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114859941) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID114859941
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-13-17-9-19(18-13)8-10-2-3-11(14)6-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyXMSGQSYYQWWBIV-UHFFFAOYSA-N
XLogP1.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.85
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-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 106870123
1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 114859930
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
2-methoxy-N-[[1-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 82871698
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 114863460
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 112654516
N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62756617
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (CID 114859941) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ncn(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is XMSGQSYYQWWBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-13-17-9-19(18-13)8-10-2-3-11(14)6-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 298.75 g/mol, XLogP of 1.85, 7 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)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114859941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).