azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline

C15H14FN7O — CID 68890112

IUPACazane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
SMILESN.Nc1ccc(Cn2nnc3c(-c4ccco4)ncnc32)cc1F
InChIInChI=1S/C15H11FN6O.H3N/c16-10-6-9(3-4-11(10)17)7-22-15-14(20-21-22)13(18-8-19-15)12-2-1-5-23-12;/h1-6,8H,7,17H2;1H3
InChIKeyWKHNRKQWPGSEGU-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.41
Rot. Bonds3

About azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline

azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline (PubChem CID 68890112) has the molecular formula C15H14FN7O and a molecular weight of 327.32 g/mol. Its IUPAC name is azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline.

Molecular Properties

Compound Nameazane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
PubChem CID68890112
Molecular FormulaC15H14FN7O
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC Nameazane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
SMILESN.Nc1ccc(Cn2nnc3c(-c4ccco4)ncnc32)cc1F
InChIInChI=1S/C15H11FN6O.H3N/c16-10-6-9(3-4-11(10)17)7-22-15-14(20-21-22)13(18-8-19-15)12-2-1-5-23-12;/h1-6,8H,7,17H2;1H3
InChIKeyWKHNRKQWPGSEGU-UHFFFAOYSA-N
XLogP2.41
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The IUPAC name of azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline (CID 68890112) is azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline.
What is the SMILES notation for azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The canonical SMILES for azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline is N.Nc1ccc(Cn2nnc3c(-c4ccco4)ncnc32)cc1F.
What is the InChIKey of azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The InChIKey is WKHNRKQWPGSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN6O.H3N/c16-10-6-9(3-4-11(10)17)7-22-15-14(20-21-22)13(18-8-19-15)12-2-1-5-23-12;/h1-6,8H,7,17H2;1H3.
What are the key properties of azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline has a molecular weight of 327.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline is sourced from PubChem (CID 68890112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).