1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C31H21N5O2S — CID 4006173

About 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4006173) has the molecular formula C31H21N5O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4006173
• Molecular Formula: C31H21N5O2S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: O=C(c1c[nH]c2ccccc12)C(Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccccc1
• InChI: InChI=1S/C31H21N5O2S/c37-27(24-19-32-25-17-9-7-15-22(24)25)28(20-11-3-1-4-12-20)39-31-34-33-30-35(21-13-5-2-6-14-21)29(38)23-16-8-10-18-26(23)36(30)31/h1-19,28,32H
• InChIKey: NFLXDYWFHVAQBP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4006173) is 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(c1c[nH]c2ccccc12)C(Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccccc1.

What is the InChIKey of 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is NFLXDYWFHVAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O2S/c37-27(24-19-32-25-17-9-7-15-22(24)25)28(20-11-3-1-4-12-20)39-31-34-33-30-35(21-13-5-2-6-14-21)29(38)23-16-8-10-18-26(23)36(30)31/h1-19,28,32H.

What are the key properties of 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 527.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4006173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).