1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine

C13H17FN4O — CID 66216655

IUPAC1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4O/c1-15-9-12-10-18(17-16-12)7-2-8-19-13-5-3-11(14)4-6-13/h3-6,10,15H,2,7-9H2,1H3
InChIKeyPURHYBAVIVHZNT-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.61
Rot. Bonds7

About 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine

1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 66216655) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
PubChem CID66216655
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4O/c1-15-9-12-10-18(17-16-12)7-2-8-19-13-5-3-11(14)4-6-13/h3-6,10,15H,2,7-9H2,1H3
InChIKeyPURHYBAVIVHZNT-UHFFFAOYSA-N
XLogP1.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.61
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-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine (CID 66216655) is 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(CCCOc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is PURHYBAVIVHZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-15-9-12-10-18(17-16-12)7-2-8-19-13-5-3-11(14)4-6-13/h3-6,10,15H,2,7-9H2,1H3.
What are the key properties of 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 264.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66216655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).