3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C18H24FN3 — CID 10357504

IUPAC3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC(C)C(c1ccc(F)cc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C18H24FN3/c1-13(2)17(14-8-10-15(19)11-9-14)18-21-20-16-7-5-3-4-6-12-22(16)18/h8-11,13,17H,3-7,12H2,1-2H3
InChIKeyNSNHRUXFTUPYJM-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.32
Rot. Bonds3

About 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10357504) has the molecular formula C18H24FN3 and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10357504
Molecular FormulaC18H24FN3
Molecular Weight301.41 g/mol
Exact Mass301.20
IUPAC Name3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC(C)C(c1ccc(F)cc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C18H24FN3/c1-13(2)17(14-8-10-15(19)11-9-14)18-21-20-16-7-5-3-4-6-12-22(16)18/h8-11,13,17H,3-7,12H2,1-2H3
InChIKeyNSNHRUXFTUPYJM-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine
CID 43748170
(2S,5S)-5-(4-fluorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
CID 94810461
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94048016
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 43748123
1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 104663716
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41041791
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 51962599
phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 167840757
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10357504) is 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CC(C)C(c1ccc(F)cc1)c1nnc2n1CCCCCC2.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is NSNHRUXFTUPYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3/c1-13(2)17(14-8-10-15(19)11-9-14)18-21-20-16-7-5-3-4-6-12-22(16)18/h8-11,13,17H,3-7,12H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 301.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10357504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).