(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C15H16F3N5O2 — CID 86727308

IUPAC(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIInChI=1S/C15H16F3N5O2/c1-7-14(24)22-21-13-6-25-12-2-9(15(16,17)18)10(3-11(12)23(7)13)20-8-4-19-5-8/h2-3,7-8,19-20H,4-6H2,1H3,(H,22,24)/t7-/m0/s1
InChIKeyIYXLXYYJVSGEMN-ZETCQYMHSA-N
MW355.32 g/mol
LogP1.12
Rot. Bonds2

About (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727308) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727308
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIInChI=1S/C15H16F3N5O2/c1-7-14(24)22-21-13-6-25-12-2-9(15(16,17)18)10(3-11(12)23(7)13)20-8-4-19-5-8/h2-3,7-8,19-20H,4-6H2,1H3,(H,22,24)/t7-/m0/s1
InChIKeyIYXLXYYJVSGEMN-ZETCQYMHSA-N
XLogP1.12
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

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Related Compounds

(1R)-1-methyl-9-[(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285722
(1r)-9-[(1,3-Dimethylazetidin-3-Yl)(Methyl)amino]-1-Methyl-8-Phenyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76286478
(1r)-9-(Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76287526
CID 76285721
CID 76285721
CID 76285723
CID 76285723
9-[(1,3-dimethylazetidin-3-yl)amino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285725
9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286333
(1R)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286479
CID 76287389
CID 76287389
(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727297
(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727318
CID 86727428
CID 86727428

Frequently Asked Questions

What is the IUPAC name of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727308) is (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21.
What is the InChIKey of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is IYXLXYYJVSGEMN-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c1-7-14(24)22-21-13-6-25-12-2-9(15(16,17)18)10(3-11(12)23(7)13)20-8-4-19-5-8/h2-3,7-8,19-20H,4-6H2,1H3,(H,22,24)/t7-/m0/s1.
What are the key properties of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 355.32 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).