[1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C19H25F6N7O4S — CID 154885233

About [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885233) has the molecular formula C19H25F6N7O4S and a molecular weight of 561.51 g/mol. Its IUPAC name is [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885233
• Molecular Formula: C19H25F6N7O4S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.16
• IUPAC Name: [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCSc1ncc(CN2CCC(n3cc(CN)nn3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N7S.2C2HF3O2/c1-2-23-15-17-8-12(9-18-15)10-21-5-3-14(4-6-21)22-11-13(7-16)19-20-22;2*3-2(4,5)1(6)7/h8-9,11,14H,2-7,10,16H2,1H3;2*(H,6,7)
• InChIKey: LGCGPRJOHYLZPR-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 160.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154885233) is [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CCSc1ncc(CN2CCC(n3cc(CN)nn3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LGCGPRJOHYLZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S.2C2HF3O2/c1-2-23-15-17-8-12(9-18-15)10-21-5-3-14(4-6-21)22-11-13(7-16)19-20-22;2*3-2(4,5)1(6)7/h8-9,11,14H,2-7,10,16H2,1H3;2*(H,6,7).

What are the key properties of [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

[1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).