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

C13H15N5O2 — CID 118721284

IUPAC9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CNC3)cc12
InChIInChI=1S/C13H15N5O2/c19-13-6-18-10-3-8(15-9-4-14-5-9)1-2-11(10)20-7-12(18)16-17-13/h1-3,9,14-15H,4-7H2,(H,17,19)
InChIKeyXKMTVGPOEMSDNX-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.29
Rot. Bonds2

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

9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 118721284) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID118721284
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CNC3)cc12
InChIInChI=1S/C13H15N5O2/c19-13-6-18-10-3-8(15-9-4-14-5-9)1-2-11(10)20-7-12(18)16-17-13/h1-3,9,14-15H,4-7H2,(H,17,19)
InChIKeyXKMTVGPOEMSDNX-UHFFFAOYSA-N
XLogP-0.29
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-
CID 3071991
(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 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
CID 86727308
CID 86727308
(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

Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 118721284) is 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is O=C1CN2C(=NN1)COc1ccc(NC3CNC3)cc12.
What is the InChIKey of 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is XKMTVGPOEMSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c19-13-6-18-10-3-8(15-9-4-14-5-9)1-2-11(10)20-7-12(18)16-17-13/h1-3,9,14-15H,4-7H2,(H,17,19).
What are the key properties of 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 273.30 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 118721284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).