3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

C18H15FN6 — CID 43816104

IUPAC3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESFc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H15FN6/c19-15-9-5-4-8-14(15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22)
InChIKeyMRGAYLBUEHMTEF-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.02
Rot. Bonds5

About 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 43816104) has the molecular formula C18H15FN6 and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID43816104
Molecular FormulaC18H15FN6
Molecular Weight334.36 g/mol
Exact Mass334.13
IUPAC Name3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESFc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H15FN6/c19-15-9-5-4-8-14(15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22)
InChIKeyMRGAYLBUEHMTEF-UHFFFAOYSA-N
XLogP3.02
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (CID 43816104) is 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is Fc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MRGAYLBUEHMTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6/c19-15-9-5-4-8-14(15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21,22).
What are the key properties of 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 334.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 43816104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).