N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

C13H16ClFN4O — CID 102621499

IUPACN-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2cc(F)ccc2Cl)nn1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-6-11(15)2-3-13(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyOHQHQZHHVUKPFL-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.85
Rot. Bonds7

About N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 102621499) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID102621499
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2cc(F)ccc2Cl)nn1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-6-11(15)2-3-13(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyOHQHQZHHVUKPFL-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

1-(2-Chloro-6-fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (3-methoxy-propyl)-amide
CID 644426
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CID 3230989
2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
CID 162664341
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
CID 177371618
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 3231021
Methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
CID 25370941
1-(4-chloro-2-fluorobenzyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine trifluoroacetate
CID 31162540
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CID 72910161
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 126810881
N-[(1-tert-butyltriazol-4-yl)methyl]-4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine
CID 132302177
1-(2-chlorophenyl)-N-[(1-cyclobutyltriazol-4-yl)methyl]methanamine
CID 132327170
(1R)-1-(3-chlorophenyl)-N-[(1-cyclobutyltriazol-4-yl)methyl]-2,2-difluoroethanamine
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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 102621499) is N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2cc(F)ccc2Cl)nn1.
What is the InChIKey of N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OHQHQZHHVUKPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-6-11(15)2-3-13(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-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-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 102621499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).