2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C₁₉H₁₃FN₄O₃S — CID 95919565

About 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919565) has the molecular formula C₁₉H₁₃FN₄O₃S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• PubChem CID: 95919565
• Molecular Formula: C₁₉H₁₃FN₄O₃S
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.07
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• SMILES: O=c1n(Cc2ccc3c(c2)OCO3)nc2c(Sc3ccc(F)cc3)nccn12
• InChI: InChI=1S/C19H13FN4O3S/c20-13-2-4-14(5-3-13)28-18-17-22-24(19(25)23(17)8-7-21-18)10-12-1-6-15-16(9-12)27-11-26-15/h1-9H,10-11H2
• InChIKey: LOMGCVPKYAMQEL-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 70.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919565) is 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(Cc2ccc3c(c2)OCO3)nc2c(Sc3ccc(F)cc3)nccn12.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The InChIKey is LOMGCVPKYAMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c20-13-2-4-14(5-3-13)28-18-17-22-24(19(25)23(17)8-7-21-18)10-12-1-6-15-16(9-12)27-11-26-15/h1-9H,10-11H2.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 396.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 95919565 — identifiers, structure, computed properties (public domain)

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