1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H22N6OS — CID 45100007

About 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 45100007) has the molecular formula C28H22N6OS and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 45100007
• Molecular Formula: C28H22N6OS
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCc3cn(-c4ccccc4)nc3-c3ccccc3)nnc12
• InChI: InChI=1S/C28H22N6OS/c1-2-17-32-26(35)23-15-9-10-16-24(23)34-27(32)29-30-28(34)36-19-21-18-33(22-13-7-4-8-14-22)31-25(21)20-11-5-3-6-12-20/h2-16,18H,1,17,19H2
• InChIKey: XKRGIPGDLSXEPZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 45100007) is 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3cn(-c4ccccc4)nc3-c3ccccc3)nnc12.

What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is XKRGIPGDLSXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6OS/c1-2-17-32-26(35)23-15-9-10-16-24(23)34-27(32)29-30-28(34)36-19-21-18-33(22-13-7-4-8-14-22)31-25(21)20-11-5-3-6-12-20/h2-16,18H,1,17,19H2.

What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 490.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 45100007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).