3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C12H18F3N5O — CID 64575026

About 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 64575026) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• PubChem CID: 64575026
• Molecular Formula: C12H18F3N5O
• Molecular Weight: 305.30 g/mol
• Exact Mass: 305.15
• IUPAC Name: 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• SMILES: CCNC(C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C12H18F3N5O/c1-3-16-8(2)6-10(21)19-4-5-20-9(7-19)17-18-11(20)12(13,14)15/h8,16H,3-7H2,1-2H3
• InChIKey: MFQXBYSGOUHBIO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.30
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?

The IUPAC name of 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 64575026) is 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

What is the SMILES notation for 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?

The canonical SMILES for 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CCNC(C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?

The InChIKey is MFQXBYSGOUHBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-3-16-8(2)6-10(21)19-4-5-20-9(7-19)17-18-11(20)12(13,14)15/h8,16H,3-7H2,1-2H3.

What are the key properties of 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?

3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 305.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 64575026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).