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

C14H17N5O2 — CID 118721560

IUPAC9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIInChI=1S/C14H17N5O2/c1-8-14(20)18-17-13-7-21-12-3-2-9(4-11(12)19(8)13)16-10-5-15-6-10/h2-4,8,10,15-16H,5-7H2,1H3,(H,18,20)
InChIKeyUKQHCHGIDQFJIR-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.10
Rot. Bonds2

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

9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 118721560) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID118721560
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIInChI=1S/C14H17N5O2/c1-8-14(20)18-17-13-7-21-12-3-2-9(4-11(12)19(8)13)16-10-5-15-6-10/h2-4,8,10,15-16H,5-7H2,1H3,(H,18,20)
InChIKeyUKQHCHGIDQFJIR-UHFFFAOYSA-N
XLogP0.10
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.10
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)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 118721560) is 9-(azetidin-3-ylamino)-1-methyl-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)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21.
What is the InChIKey of 9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is UKQHCHGIDQFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-8-14(20)18-17-13-7-21-12-3-2-9(4-11(12)19(8)13)16-10-5-15-6-10/h2-4,8,10,15-16H,5-7H2,1H3,(H,18,20).
What are the key properties of 9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 287.32 g/mol, XLogP of 0.10, 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)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 118721560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).