3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C17H23FN4O — CID 138034518

About 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 138034518) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 138034518
• Molecular Formula: C17H23FN4O
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.19
• IUPAC Name: 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: COc1ccc(F)c(CN2CCn3c(nnc3C(C)(C)C)C2)c1
• InChI: InChI=1S/C17H23FN4O/c1-17(2,3)16-20-19-15-11-21(7-8-22(15)16)10-12-9-13(23-4)5-6-14(12)18/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: YTNGYSTUGNRHQF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.40
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 138034518) is 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is COc1ccc(F)c(CN2CCn3c(nnc3C(C)(C)C)C2)c1.

What is the InChIKey of 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is YTNGYSTUGNRHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-17(2,3)16-20-19-15-11-21(7-8-22(15)16)10-12-9-13(23-4)5-6-14(12)18/h5-6,9H,7-8,10-11H2,1-4H3.

What are the key properties of 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?

3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 318.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 138034518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).