N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C22H24F2N4O — CID 119111946

IUPACN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESFc1cc(F)cc(Oc2ccc(CNCCc3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C22H24F2N4O/c23-17-12-18(24)14-20(13-17)29-19-7-5-16(6-8-19)15-25-10-9-22-27-26-21-4-2-1-3-11-28(21)22/h5-8,12-14,25H,1-4,9-11,15H2
InChIKeyNAHMLFAUUOFNOM-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.41
Rot. Bonds7

About N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 119111946) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID119111946
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESFc1cc(F)cc(Oc2ccc(CNCCc3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C22H24F2N4O/c23-17-12-18(24)14-20(13-17)29-19-7-5-16(6-8-19)15-25-10-9-22-27-26-21-4-2-1-3-11-28(21)22/h5-8,12-14,25H,1-4,9-11,15H2
InChIKeyNAHMLFAUUOFNOM-UHFFFAOYSA-N
XLogP4.41
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.41
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-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119111921
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
CID 171387342
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 71905766
1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 97196735
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111681102
N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535
N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111957
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111395376

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 119111946) is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is Fc1cc(F)cc(Oc2ccc(CNCCc3nnc4n3CCCCC4)cc2)c1.
What is the InChIKey of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is NAHMLFAUUOFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c23-17-12-18(24)14-20(13-17)29-19-7-5-16(6-8-19)15-25-10-9-22-27-26-21-4-2-1-3-11-28(21)22/h5-8,12-14,25H,1-4,9-11,15H2.
What are the key properties of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 398.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 119111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).