1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol

C5H7FN4O2 — CID 57148533

IUPAC1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol
SMILESCC(O)(O)Nc1ncnc(F)n1
InChIInChI=1S/C5H7FN4O2/c1-5(11,12)10-4-8-2-7-3(6)9-4/h2,11-12H,1H3,(H,7,8,9,10)
InChIKeyYWKAIGNOVBCBCU-UHFFFAOYSA-N
MW174.14 g/mol
LogP-0.92
Rot. Bonds2

About 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol

1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol (PubChem CID 57148533) has the molecular formula C5H7FN4O2 and a molecular weight of 174.14 g/mol. Its IUPAC name is 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol
PubChem CID57148533
Molecular FormulaC5H7FN4O2
Molecular Weight174.14 g/mol
Exact Mass174.06
IUPAC Name1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol
SMILESCC(O)(O)Nc1ncnc(F)n1
InChIInChI=1S/C5H7FN4O2/c1-5(11,12)10-4-8-2-7-3(6)9-4/h2,11-12H,1H3,(H,7,8,9,10)
InChIKeyYWKAIGNOVBCBCU-UHFFFAOYSA-N
XLogP-0.92
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol?
The IUPAC name of 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol (CID 57148533) is 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol.
What is the SMILES notation for 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol?
The canonical SMILES for 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol is CC(O)(O)Nc1ncnc(F)n1.
What is the InChIKey of 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol?
The InChIKey is YWKAIGNOVBCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN4O2/c1-5(11,12)10-4-8-2-7-3(6)9-4/h2,11-12H,1H3,(H,7,8,9,10).
What are the key properties of 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol?
1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol has a molecular weight of 174.14 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1,3,5-triazin-2-yl)amino]ethane-1,1-diol is sourced from PubChem (CID 57148533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).