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

C15H11FN6O — CID 141160728

IUPAC2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
SMILESNc1cc(Cn2nnc3c(-c4ccco4)ncnc32)ccc1F
InChIInChI=1S/C15H11FN6O/c16-10-4-3-9(6-11(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
InChIKeyRLAPLRAQUQEDTG-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.25
Rot. Bonds3

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

2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline (PubChem CID 141160728) has the molecular formula C15H11FN6O and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
PubChem CID141160728
Molecular FormulaC15H11FN6O
Molecular Weight310.29 g/mol
Exact Mass310.10
IUPAC Name2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
SMILESNc1cc(Cn2nnc3c(-c4ccco4)ncnc32)ccc1F
InChIInChI=1S/C15H11FN6O/c16-10-4-3-9(6-11(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
InChIKeyRLAPLRAQUQEDTG-UHFFFAOYSA-N
XLogP2.25
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
CID 68890112
3-[(2-fluoro-5-iodophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidine
CID 141055886
3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959
3-[(7-fluoro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 58745810
7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 58745811
3-[(7-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 10270227
[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
CID 68892444
9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
CID 5270740
N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
CID 90699493
N-[[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]acetamide;3-[(2-fluorophenyl)methyl]-7-(1,3-oxazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 162229792
[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate
CID 58745799
3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 58745801

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The IUPAC name of 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline (CID 141160728) is 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline is Nc1cc(Cn2nnc3c(-c4ccco4)ncnc32)ccc1F.
What is the InChIKey of 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
The InChIKey is RLAPLRAQUQEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN6O/c16-10-4-3-9(6-11(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.
What are the key properties of 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline?
2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline has a molecular weight of 310.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline is sourced from PubChem (CID 141160728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).