(9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H23N5O3S — CID 135930226

About (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135930226) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135930226
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C20H23N5O3S/c1-2-3-4-11-29-20-22-19-21-15-9-6-10-16(26)17(15)18(24(19)23-20)13-7-5-8-14(12-13)25(27)28/h5,7-8,12,18H,2-4,6,9-11H2,1H3,(H,21,22,23)/t18-/m1/s1
• InChIKey: LGHNMZNBWASIGR-GOSISDBHSA-N
• XLogP: 4.49
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135930226) is (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2.

What is the InChIKey of (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is LGHNMZNBWASIGR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-3-4-11-29-20-22-19-21-15-9-6-10-16(26)17(15)18(24(19)23-20)13-7-5-8-14(12-13)25(27)28/h5,7-8,12,18H,2-4,6,9-11H2,1H3,(H,21,22,23)/t18-/m1/s1.

What are the key properties of (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 413.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3-nitrophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135930226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).