1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine

C13H17ClN4O — CID 65125596

IUPAC1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCOCc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H17ClN4O/c1-15-8-13-9-18(17-16-13)5-6-19-10-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8,10H2,1H3
InChIKeyUGRPCDWQPUXCEQ-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.87
Rot. Bonds7

About 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine

1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 65125596) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine
PubChem CID65125596
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCOCc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H17ClN4O/c1-15-8-13-9-18(17-16-13)5-6-19-10-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8,10H2,1H3
InChIKeyUGRPCDWQPUXCEQ-UHFFFAOYSA-N
XLogP1.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.87
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 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine (CID 65125596) is 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(CCOCc2cccc(Cl)c2)nn1.
What is the InChIKey of 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is UGRPCDWQPUXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-15-8-13-9-18(17-16-13)5-6-19-10-11-3-2-4-12(14)7-11/h2-4,7,9,15H,5-6,8,10H2,1H3.
What are the key properties of 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 280.76 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 65125596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).