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

C14H17N5O2 — CID 118721546

IUPAC9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CCNC3)cc12
InChIInChI=1S/C14H17N5O2/c20-14-7-19-11-5-9(16-10-3-4-15-6-10)1-2-12(11)21-8-13(19)17-18-14/h1-2,5,10,15-16H,3-4,6-8H2,(H,18,20)
InChIKeyZJEHCDPDWFIWKX-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.10
Rot. Bonds2

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

9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 118721546) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID118721546
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CCNC3)cc12
InChIInChI=1S/C14H17N5O2/c20-14-7-19-11-5-9(16-10-3-4-15-6-10)1-2-12(11)21-8-13(19)17-18-14/h1-2,5,10,15-16H,3-4,6-8H2,(H,18,20)
InChIKeyZJEHCDPDWFIWKX-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)-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
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
CID 76287389
CID 76287389
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
9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90219670
CID 90219704
CID 90219704
9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721560
9-(azetidin-3-ylamino)-1-ethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721561
9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721284
9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721549

Frequently Asked Questions

What is the IUPAC name of 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 118721546) is 9-(pyrrolidin-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-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is O=C1CN2C(=NN1)COc1ccc(NC3CCNC3)cc12.
What is the InChIKey of 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ZJEHCDPDWFIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-14-7-19-11-5-9(16-10-3-4-15-6-10)1-2-12(11)21-8-13(19)17-18-14/h1-2,5,10,15-16H,3-4,6-8H2,(H,18,20).
What are the key properties of 9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(pyrrolidin-3-ylamino)-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-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 118721546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).