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

C13H15FN4O — CID 97391317

IUPAC1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
SMILESFc1cccc(CNC[C@H]2Cn3nncc3CO2)c1
InChIInChI=1S/C13H15FN4O/c14-11-3-1-2-10(4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18/h1-4,6,13,15H,5,7-9H2/t13-/m0/s1
InChIKeyYUUYGPGETZPGDG-ZDUSSCGKSA-N
MW262.29 g/mol
LogP1.11
Rot. Bonds4

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

1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine (PubChem CID 97391317) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
PubChem CID97391317
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
SMILESFc1cccc(CNC[C@H]2Cn3nncc3CO2)c1
InChIInChI=1S/C13H15FN4O/c14-11-3-1-2-10(4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18/h1-4,6,13,15H,5,7-9H2/t13-/m0/s1
InChIKeyYUUYGPGETZPGDG-ZDUSSCGKSA-N
XLogP1.11
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine (CID 97391317) is 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine is Fc1cccc(CNC[C@H]2Cn3nncc3CO2)c1.
What is the InChIKey of 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine?
The InChIKey is YUUYGPGETZPGDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-11-3-1-2-10(4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18/h1-4,6,13,15H,5,7-9H2/t13-/m0/s1.
What are the key properties of 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine?
1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine has a molecular weight of 262.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 97391317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).