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

C13H17ClN4O — CID 66205470

IUPACN-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C13H17ClN4O/c1-10-7-11(14)3-4-13(10)18-9-12(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyULRDVUHEELMHGI-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.97
Rot. Bonds6

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

N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66205470) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66205470
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C13H17ClN4O/c1-10-7-11(14)3-4-13(10)18-9-12(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyULRDVUHEELMHGI-UHFFFAOYSA-N
XLogP1.97
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 66205470) is N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc(Cl)cc2C)nn1.
What is the InChIKey of N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is ULRDVUHEELMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-10-7-11(14)3-4-13(10)18-9-12(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 280.76 g/mol, XLogP of 1.97, 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-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66205470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).