2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine

C18H26FN5O — CID 118745880

IUPAC2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCC1CN(Cc2ccc(F)cc2)Cc2nnn(C)c21
InChIInChI=1S/C18H26FN5O/c1-22(2)8-9-25-13-15-11-24(10-14-4-6-16(19)7-5-14)12-17-18(15)23(3)21-20-17/h4-7,15H,8-13H2,1-3H3
InChIKeyQNPLLTSNVHCAQD-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.63
Rot. Bonds7

About 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine

2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 118745880) has the molecular formula C18H26FN5O and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
PubChem CID118745880
Molecular FormulaC18H26FN5O
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCC1CN(Cc2ccc(F)cc2)Cc2nnn(C)c21
InChIInChI=1S/C18H26FN5O/c1-22(2)8-9-25-13-15-11-24(10-14-4-6-16(19)7-5-14)12-17-18(15)23(3)21-20-17/h4-7,15H,8-13H2,1-3H3
InChIKeyQNPLLTSNVHCAQD-UHFFFAOYSA-N
XLogP1.63
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine (CID 118745880) is 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOCC1CN(Cc2ccc(F)cc2)Cc2nnn(C)c21.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is QNPLLTSNVHCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O/c1-22(2)8-9-25-13-15-11-24(10-14-4-6-16(19)7-5-14)12-17-18(15)23(3)21-20-17/h4-7,15H,8-13H2,1-3H3.
What are the key properties of 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 347.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118745880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).