2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

C26H20N6O2S — CID 4074845

About 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4074845) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
• PubChem CID: 4074845
• Molecular Formula: C26H20N6O2S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
• SMILES: O=[N+]([O-])c1cccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)c1
• InChI: InChI=1S/C26H20N6O2S/c33-32(34)19-7-5-6-17(14-19)16-35-26-28-23-11-4-2-9-21(23)25-29-24(30-31(25)26)13-12-18-15-27-22-10-3-1-8-20(18)22/h1-11,14-15,27H,12-13,16H2
• InChIKey: ZABOKOIUUDCELX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.74
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 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?

The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 4074845) is 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?

The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is O=[N+]([O-])c1cccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)c1.

What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?

The InChIKey is ZABOKOIUUDCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/c33-32(34)19-7-5-6-17(14-19)16-35-26-28-23-11-4-2-9-21(23)25-29-24(30-31(25)26)13-12-18-15-27-22-10-3-1-8-20(18)22/h1-11,14-15,27H,12-13,16H2.

What are the key properties of 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?

2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 480.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4074845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).