1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol

C12H20F3N5O — CID 64575904

About 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol

1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol (PubChem CID 64575904) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
• PubChem CID: 64575904
• Molecular Formula: C12H20F3N5O
• Molecular Weight: 307.32 g/mol
• Exact Mass: 307.16
• IUPAC Name: 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
• SMILES: CC(C)NCC(O)CN1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C12H20F3N5O/c1-8(2)16-5-9(21)6-19-3-4-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16,21H,3-7H2,1-2H3
• InChIKey: HBHJLYYINXERID-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 66.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.32
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol (CID 64575904) is 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol.

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

The canonical SMILES for 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol is CC(C)NCC(O)CN1CCn2c(nnc2C(F)(F)F)C1.

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

The InChIKey is HBHJLYYINXERID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-8(2)16-5-9(21)6-19-3-4-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16,21H,3-7H2,1-2H3.

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

1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol has a molecular weight of 307.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(propan-2-ylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol is sourced from PubChem (CID 64575904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).