(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol

C8H12ClF3N6O — CID 118166333

IUPAC(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESNc1nc(NCCNC[C@H](O)C(F)(F)F)nnc1Cl
InChIInChI=1S/C8H12ClF3N6O/c9-5-6(13)16-7(18-17-5)15-2-1-14-3-4(19)8(10,11)12/h4,14,19H,1-3H2,(H3,13,15,16,18)/t4-/m0/s1
InChIKeyFTKBFEQDWAPFDF-BYPYZUCNSA-N
MW300.67 g/mol
LogP0.03
Rot. Bonds6

About (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118166333) has the molecular formula C8H12ClF3N6O and a molecular weight of 300.67 g/mol. Its IUPAC name is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118166333
Molecular FormulaC8H12ClF3N6O
Molecular Weight300.67 g/mol
Exact Mass300.07
IUPAC Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESNc1nc(NCCNC[C@H](O)C(F)(F)F)nnc1Cl
InChIInChI=1S/C8H12ClF3N6O/c9-5-6(13)16-7(18-17-5)15-2-1-14-3-4(19)8(10,11)12/h4,14,19H,1-3H2,(H3,13,15,16,18)/t4-/m0/s1
InChIKeyFTKBFEQDWAPFDF-BYPYZUCNSA-N
XLogP0.03
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol (CID 118166333) is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol is Nc1nc(NCCNC[C@H](O)C(F)(F)F)nnc1Cl.
What is the InChIKey of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FTKBFEQDWAPFDF-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H12ClF3N6O/c9-5-6(13)16-7(18-17-5)15-2-1-14-3-4(19)8(10,11)12/h4,14,19H,1-3H2,(H3,13,15,16,18)/t4-/m0/s1.
What are the key properties of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 300.67 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118166333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).