3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol

C12H19F2N5O — CID 138019281

IUPAC3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol
SMILESCc1nnc(N2CCN(CC(F)(F)CO)CC2)nc1C
InChIInChI=1S/C12H19F2N5O/c1-9-10(2)16-17-11(15-9)19-5-3-18(4-6-19)7-12(13,14)8-20/h20H,3-8H2,1-2H3
InChIKeyORBLSFGAKITGSX-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.24
Rot. Bonds4

About 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol

3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol (PubChem CID 138019281) has the molecular formula C12H19F2N5O and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol
PubChem CID138019281
Molecular FormulaC12H19F2N5O
Molecular Weight287.31 g/mol
Exact Mass287.16
IUPAC Name3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol
SMILESCc1nnc(N2CCN(CC(F)(F)CO)CC2)nc1C
InChIInChI=1S/C12H19F2N5O/c1-9-10(2)16-17-11(15-9)19-5-3-18(4-6-19)7-12(13,14)8-20/h20H,3-8H2,1-2H3
InChIKeyORBLSFGAKITGSX-UHFFFAOYSA-N
XLogP0.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol (CID 138019281) is 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol is Cc1nnc(N2CCN(CC(F)(F)CO)CC2)nc1C.
What is the InChIKey of 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol?
The InChIKey is ORBLSFGAKITGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O/c1-9-10(2)16-17-11(15-9)19-5-3-18(4-6-19)7-12(13,14)8-20/h20H,3-8H2,1-2H3.
What are the key properties of 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol?
3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol has a molecular weight of 287.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 138019281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).