(9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H17N5O5 — CID 136728747

About (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136728747) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136728747
• Molecular Formula: C18H17N5O5
• Molecular Weight: 383.36 g/mol
• Exact Mass: 383.12
• IUPAC Name: (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-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]2c1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C18H17N5O5/c1-18(2)5-10-15(12(24)6-18)16(22-17(21-10)19-7-20-22)9-3-13-14(28-8-27-13)4-11(9)23(25)26/h3-4,7,16H,5-6,8H2,1-2H3,(H,19,20,21)/t16-/m0/s1
• InChIKey: UEWPUWJQYSWZEL-INIZCTEOSA-N
• XLogP: 2.57
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.36
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136728747) is (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-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]2c1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is UEWPUWJQYSWZEL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-18(2)5-10-15(12(24)6-18)16(22-17(21-10)19-7-20-22)9-3-13-14(28-8-27-13)4-11(9)23(25)26/h3-4,7,16H,5-6,8H2,1-2H3,(H,19,20,21)/t16-/m0/s1.

What are the key properties of (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 383.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136728747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).