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

C8H12F2N4O — CID 104924655

IUPAC3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol
SMILESCc1nnc(NCC(O)C(F)F)nc1C
InChIInChI=1S/C8H12F2N4O/c1-4-5(2)13-14-8(12-4)11-3-6(15)7(9)10/h6-7,15H,3H2,1-2H3,(H,11,12,14)
InChIKeyIIMXXFRYJZRKEZ-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.53
Rot. Bonds4

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

3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol (PubChem CID 104924655) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol
PubChem CID104924655
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol
SMILESCc1nnc(NCC(O)C(F)F)nc1C
InChIInChI=1S/C8H12F2N4O/c1-4-5(2)13-14-8(12-4)11-3-6(15)7(9)10/h6-7,15H,3H2,1-2H3,(H,11,12,14)
InChIKeyIIMXXFRYJZRKEZ-UHFFFAOYSA-N
XLogP0.53
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol (CID 104924655) is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol is Cc1nnc(NCC(O)C(F)F)nc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol?
The InChIKey is IIMXXFRYJZRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O/c1-4-5(2)13-14-8(12-4)11-3-6(15)7(9)10/h6-7,15H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol?
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol has a molecular weight of 218.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 104924655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).