2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one

C17H15F3N6O5 — CID 91956991

IUPAC2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C17H15F3N6O5/c1-8-12-22-23-13(17(18,19)20)25(12)6-5-24(8)15(28)16(2)14(27)21-10-7-9(26(29)30)3-4-11(10)31-16/h3-4,7-8H,5-6H2,1-2H3,(H,21,27)
InChIKeyWWSKBUJYBLRQCN-UHFFFAOYSA-N
MW440.34 g/mol
LogP1.90
Rot. Bonds2

About 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one

2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 91956991) has the molecular formula C17H15F3N6O5 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
PubChem CID91956991
Molecular FormulaC17H15F3N6O5
Molecular Weight440.34 g/mol
Exact Mass440.11
IUPAC Name2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C17H15F3N6O5/c1-8-12-22-23-13(17(18,19)20)25(12)6-5-24(8)15(28)16(2)14(27)21-10-7-9(26(29)30)3-4-11(10)31-16/h3-4,7-8H,5-6H2,1-2H3,(H,21,27)
InChIKeyWWSKBUJYBLRQCN-UHFFFAOYSA-N
XLogP1.90
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
1-[3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 91956997
2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 91947103
[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrazin-2-ylmethanone
CID 91957043
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide
CID 91953736
[5-(aminomethyl)pyrazolo[1,5-a]pyridin-3-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166299513
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one (CID 91956991) is 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is WWSKBUJYBLRQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O5/c1-8-12-22-23-13(17(18,19)20)25(12)6-5-24(8)15(28)16(2)14(27)21-10-7-9(26(29)30)3-4-11(10)31-16/h3-4,7-8H,5-6H2,1-2H3,(H,21,27).
What are the key properties of 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one?
2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 440.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91956991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).