1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine

C18H24N4O2 — CID 118741175

IUPAC1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine
SMILESc1ccc(-c2nnn3c2COC(CNCC2CCOCC2)C3)cc1
InChIInChI=1S/C18H24N4O2/c1-2-4-15(5-3-1)18-17-13-24-16(12-22(17)21-20-18)11-19-10-14-6-8-23-9-7-14/h1-5,14,16,19H,6-13H2
InChIKeyQKLRONIFPYJKLJ-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.86
Rot. Bonds5

About 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine

1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine (PubChem CID 118741175) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine
PubChem CID118741175
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine
SMILESc1ccc(-c2nnn3c2COC(CNCC2CCOCC2)C3)cc1
InChIInChI=1S/C18H24N4O2/c1-2-4-15(5-3-1)18-17-13-24-16(12-22(17)21-20-18)11-19-10-14-6-8-23-9-7-14/h1-5,14,16,19H,6-13H2
InChIKeyQKLRONIFPYJKLJ-UHFFFAOYSA-N
XLogP1.86
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine?
The IUPAC name of 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine (CID 118741175) is 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine.
What is the SMILES notation for 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine?
The canonical SMILES for 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine is c1ccc(-c2nnn3c2COC(CNCC2CCOCC2)C3)cc1.
What is the InChIKey of 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine?
The InChIKey is QKLRONIFPYJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-4-15(5-3-1)18-17-13-24-16(12-22(17)21-20-18)11-19-10-14-6-8-23-9-7-14/h1-5,14,16,19H,6-13H2.
What are the key properties of 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine?
1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine has a molecular weight of 328.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]methanamine is sourced from PubChem (CID 118741175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).