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

C14H19ClN4O — CID 106870123

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncn(Cc2ccc(C)cc2Cl)n1
InChIInChI=1S/C14H19ClN4O/c1-11-3-4-12(13(15)7-11)9-19-10-17-14(18-19)8-16-5-6-20-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyVIHGYDVZCKRPHQ-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.02
Rot. Bonds7

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

N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 106870123) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID106870123
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncn(Cc2ccc(C)cc2Cl)n1
InChIInChI=1S/C14H19ClN4O/c1-11-3-4-12(13(15)7-11)9-19-10-17-14(18-19)8-16-5-6-20-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyVIHGYDVZCKRPHQ-UHFFFAOYSA-N
XLogP2.02
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.02
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)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 114859941
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
2-methoxy-N-[[1-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 82871698
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
CID 106870865
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
2-[(2-chloro-4-methylphenyl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
CID 106869532
N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62731772
N-[[5-(2-chloro-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 106864643
2-[2-[(2-chloro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 106862592
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62756617

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (CID 106870123) is N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ncn(Cc2ccc(C)cc2Cl)n1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is VIHGYDVZCKRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-11-3-4-12(13(15)7-11)9-19-10-17-14(18-19)8-16-5-6-20-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 294.79 g/mol, XLogP of 2.02, 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-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106870123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).