[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium

C15H15F6N6OS+ — CID 174160274

IUPAC[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium
SMILESC[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C[S+]=O)n2)n1)C(F)(F)F
InChIInChI=1S/C15H15F6N6OS/c1-7(14(16,17)18)22-12-25-11(10-5-3-4-9(24-10)6-29-28)26-13(27-12)23-8(2)15(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23,25,26,27)/q+1/t7-,8-/m1/s1
InChIKeyWFDWNTWWBXQPRL-HTQZYQBOSA-N
MW441.38 g/mol
LogP3.59
Rot. Bonds7

About [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium

[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium (PubChem CID 174160274) has the molecular formula C15H15F6N6OS+ and a molecular weight of 441.38 g/mol. Its IUPAC name is [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium.

Molecular Properties

Compound Name[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium
PubChem CID174160274
Molecular FormulaC15H15F6N6OS+
Molecular Weight441.38 g/mol
Exact Mass441.09
IUPAC Name[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium
SMILESC[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C[S+]=O)n2)n1)C(F)(F)F
InChIInChI=1S/C15H15F6N6OS/c1-7(14(16,17)18)22-12-25-11(10-5-3-4-9(24-10)6-29-28)26-13(27-12)23-8(2)15(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23,25,26,27)/q+1/t7-,8-/m1/s1
InChIKeyWFDWNTWWBXQPRL-HTQZYQBOSA-N
XLogP3.59
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium?
The IUPAC name of [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium (CID 174160274) is [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium.
What is the SMILES notation for [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium?
The canonical SMILES for [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium is C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C[S+]=O)n2)n1)C(F)(F)F.
What is the InChIKey of [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium?
The InChIKey is WFDWNTWWBXQPRL-HTQZYQBOSA-N. The full InChI is InChI=1S/C15H15F6N6OS/c1-7(14(16,17)18)22-12-25-11(10-5-3-4-9(24-10)6-29-28)26-13(27-12)23-8(2)15(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23,25,26,27)/q+1/t7-,8-/m1/s1.
What are the key properties of [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium?
[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium has a molecular weight of 441.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium is sourced from PubChem (CID 174160274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).