3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C12H16F3N7O — CID 131948488

IUPAC3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1nc(NCCc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N7O/c1-21(2)10-17-7(12(13,14)15)6-8(18-10)16-5-4-9-19-20-11(23)22(9)3/h6H,4-5H2,1-3H3,(H,20,23)(H,16,17,18)
InChIKeyHYPJBLXDPDZBHY-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.64
Rot. Bonds5

About 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 131948488) has the molecular formula C12H16F3N7O and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID131948488
Molecular FormulaC12H16F3N7O
Molecular Weight331.30 g/mol
Exact Mass331.14
IUPAC Name3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1nc(NCCc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N7O/c1-21(2)10-17-7(12(13,14)15)6-8(18-10)16-5-4-9-19-20-11(23)22(9)3/h6H,4-5H2,1-3H3,(H,20,23)(H,16,17,18)
InChIKeyHYPJBLXDPDZBHY-UHFFFAOYSA-N
XLogP0.64
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 131948488) is 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is CN(C)c1nc(NCCc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HYPJBLXDPDZBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7O/c1-21(2)10-17-7(12(13,14)15)6-8(18-10)16-5-4-9-19-20-11(23)22(9)3/h6H,4-5H2,1-3H3,(H,20,23)(H,16,17,18).
What are the key properties of 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 331.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131948488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).