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

C21H19N5O3S2 — CID 4025760

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

9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4025760) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 4025760
• Molecular Formula: C21H19N5O3S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.09
• IUPAC Name: 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccsc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21
• InChI: InChI=1S/C21H19N5O3S2/c1-12-9-10-30-19(12)18-17-15(3-2-4-16(17)27)22-20-23-21(24-25(18)20)31-11-13-5-7-14(8-6-13)26(28)29/h5-10,18H,2-4,11H2,1H3,(H,22,23,24)
• InChIKey: ADRNINSUXPGYTK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.87
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 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4025760) is 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccsc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21.

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

The InChIKey is ADRNINSUXPGYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-12-9-10-30-19(12)18-17-15(3-2-4-16(17)27)22-20-23-21(24-25(18)20)31-11-13-5-7-14(8-6-13)26(28)29/h5-10,18H,2-4,11H2,1H3,(H,22,23,24).

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

9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 453.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4025760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).