(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H17N5O3 — CID 714744

About (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 714744) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 714744
• Molecular Formula: C17H17N5O3
• Molecular Weight: 339.36 g/mol
• Exact Mass: 339.13
• IUPAC Name: (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O3/c1-17(2)7-11-14(13(23)8-17)15(21-16(20-11)18-9-19-21)10-5-3-4-6-12(10)22(24)25/h3-6,9,15H,7-8H2,1-2H3,(H,18,19,20)/t15-/m1/s1
• InChIKey: HSJGGAYRQSYATN-OAHLLOKOSA-N
• XLogP: 2.84
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.36
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 714744) is (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1[N+](=O)[O-].

What is the InChIKey of (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is HSJGGAYRQSYATN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-17(2)7-11-14(13(23)8-17)15(21-16(20-11)18-9-19-21)10-5-3-4-6-12(10)22(24)25/h3-6,9,15H,7-8H2,1-2H3,(H,18,19,20)/t15-/m1/s1.

What are the key properties of (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 339.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 714744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).