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

C9H14ClF3N6O — CID 118190440

IUPAC(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNc1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C9H14ClF3N6O/c1-19(4-5(20)9(11,12)13)3-2-15-8-16-7(14)6(10)17-18-8/h5,20H,2-4H2,1H3,(H3,14,15,16,18)/t5-/m0/s1
InChIKeyLHCDZZGMEGRQCB-YFKPBYRVSA-N
MW314.70 g/mol
LogP0.37
Rot. Bonds6

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

(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118190440) has the molecular formula C9H14ClF3N6O and a molecular weight of 314.70 g/mol. Its IUPAC name is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118190440
Molecular FormulaC9H14ClF3N6O
Molecular Weight314.70 g/mol
Exact Mass314.09
IUPAC Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNc1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C9H14ClF3N6O/c1-19(4-5(20)9(11,12)13)3-2-15-8-16-7(14)6(10)17-18-8/h5,20H,2-4H2,1H3,(H3,14,15,16,18)/t5-/m0/s1
InChIKeyLHCDZZGMEGRQCB-YFKPBYRVSA-N
XLogP0.37
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (CID 118190440) is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-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]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is CN(CCNc1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LHCDZZGMEGRQCB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14ClF3N6O/c1-19(4-5(20)9(11,12)13)3-2-15-8-16-7(14)6(10)17-18-8/h5,20H,2-4H2,1H3,(H3,14,15,16,18)/t5-/m0/s1.
What are the key properties of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 314.70 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 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]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118190440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).