N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine

C14H19ClN4O — CID 114854395

IUPACN-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1-n1nc(C)nc1C
InChIInChI=1S/C14H19ClN4O/c1-10-17-11(2)19(18-10)14-5-4-13(15)8-12(14)9-16-6-7-20-3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMIGVXIIQWOVPSJ-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.27
Rot. Bonds6

About N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114854395) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114854395
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC NameN-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1-n1nc(C)nc1C
InChIInChI=1S/C14H19ClN4O/c1-10-17-11(2)19(18-10)14-5-4-13(15)8-12(14)9-16-6-7-20-3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMIGVXIIQWOVPSJ-UHFFFAOYSA-N
XLogP2.27
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.27
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-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 114849440
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 61347111
N-[[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80635766
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[[5-chloro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]methyl]-2-methoxyethanamine
CID 114856955

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 114854395) is N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1-n1nc(C)nc1C.
What is the InChIKey of N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is MIGVXIIQWOVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-10-17-11(2)19(18-10)14-5-4-13(15)8-12(14)9-16-6-7-20-3/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 294.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).