(6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H17N5O4 — CID 135937613

About (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135937613) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135937613
• Molecular Formula: C20H17N5O4
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.13
• IUPAC Name: (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccco3)CC1=O)N2
• InChI: InChI=1S/C20H17N5O4/c1-11-21-20-22-14-9-12(17-7-4-8-29-17)10-16(26)18(14)19(24(20)23-11)13-5-2-3-6-15(13)25(27)28/h2-8,12,19H,9-10H2,1H3,(H,21,22,23)/t12-,19+/m1/s1
• InChIKey: ZTUIJVZAXLXEKS-BLVKFPJESA-N
• XLogP: 3.50
• TPSA: 116.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135937613) is (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccco3)CC1=O)N2.

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

The InChIKey is ZTUIJVZAXLXEKS-BLVKFPJESA-N. The full InChI is InChI=1S/C20H17N5O4/c1-11-21-20-22-14-9-12(17-7-4-8-29-17)10-16(26)18(14)19(24(20)23-11)13-5-2-3-6-15(13)25(27)28/h2-8,12,19H,9-10H2,1H3,(H,21,22,23)/t12-,19+/m1/s1.

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

(6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 391.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135937613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).