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

C6H6Cl2F2N4O — CID 106178844

IUPAC3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1nc(Cl)nnc1Cl
InChIInChI=1S/C6H6Cl2F2N4O/c7-3-4(12-5(8)14-13-3)11-1-6(9,10)2-15/h15H,1-2H2,(H,11,12,14)
InChIKeyYGIIZNICEUVQRA-UHFFFAOYSA-N
MW259.04 g/mol
LogP1.22
Rot. Bonds4

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

3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106178844) has the molecular formula C6H6Cl2F2N4O and a molecular weight of 259.04 g/mol. Its IUPAC name is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106178844
Molecular FormulaC6H6Cl2F2N4O
Molecular Weight259.04 g/mol
Exact Mass257.99
IUPAC Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1nc(Cl)nnc1Cl
InChIInChI=1S/C6H6Cl2F2N4O/c7-3-4(12-5(8)14-13-3)11-1-6(9,10)2-15/h15H,1-2H2,(H,11,12,14)
InChIKeyYGIIZNICEUVQRA-UHFFFAOYSA-N
XLogP1.22
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.04
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol (CID 106178844) is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is YGIIZNICEUVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F2N4O/c7-3-4(12-5(8)14-13-3)11-1-6(9,10)2-15/h15H,1-2H2,(H,11,12,14).
What are the key properties of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol?
3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 259.04 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106178844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).