7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione

C13H15N5O4 — CID 134877031

IUPAC7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESCC1(C)NC(=O)N2N(c3ccc([N+](=O)[O-])cc3)C(=O)NC21C
InChIInChI=1S/C13H15N5O4/c1-12(2)13(3)15-10(19)16(17(13)11(20)14-12)8-4-6-9(7-5-8)18(21)22/h4-7H,1-3H3,(H,14,20)(H,15,19)
InChIKeyMHLZPQJJZAQJTH-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.56
Rot. Bonds2

About 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione

7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione (PubChem CID 134877031) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione.

Molecular Properties

Compound Name7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione
PubChem CID134877031
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESCC1(C)NC(=O)N2N(c3ccc([N+](=O)[O-])cc3)C(=O)NC21C
InChIInChI=1S/C13H15N5O4/c1-12(2)13(3)15-10(19)16(17(13)11(20)14-12)8-4-6-9(7-5-8)18(21)22/h4-7H,1-3H3,(H,14,20)(H,15,19)
InChIKeyMHLZPQJJZAQJTH-UHFFFAOYSA-N
XLogP1.56
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
2,2,3,3,5,5,6,6-octamethyl-4-(4-nitrophenyl)morpholine
CID 118584178
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
CID 12863309
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
CID 22416333
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
5-hydroxy-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783
4,4-dimethyl-5-methylidene-1,3-bis(4-nitrophenyl)imidazolidin-2-one
CID 10067588
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione?
The IUPAC name of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione (CID 134877031) is 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione.
What is the SMILES notation for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione?
The canonical SMILES for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione is CC1(C)NC(=O)N2N(c3ccc([N+](=O)[O-])cc3)C(=O)NC21C.
What is the InChIKey of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione?
The InChIKey is MHLZPQJJZAQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-12(2)13(3)15-10(19)16(17(13)11(20)14-12)8-4-6-9(7-5-8)18(21)22/h4-7H,1-3H3,(H,14,20)(H,15,19).
What are the key properties of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione?
7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione has a molecular weight of 305.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione is sourced from PubChem (CID 134877031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).