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

C17H13FN6 — CID 71723436

IUPAC3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C17H13FN6/c18-13-9-5-4-8-12(13)10-24-17-14(22-23-24)15(19)20-16(21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyNXRBUSNWTZFORH-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.66
Rot. Bonds3

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

3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71723436) has the molecular formula C17H13FN6 and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID71723436
Molecular FormulaC17H13FN6
Molecular Weight320.33 g/mol
Exact Mass320.12
IUPAC Name3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C17H13FN6/c18-13-9-5-4-8-12(13)10-24-17-14(22-23-24)15(19)20-16(21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyNXRBUSNWTZFORH-UHFFFAOYSA-N
XLogP2.66
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine (CID 71723436) is 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine is Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NXRBUSNWTZFORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6/c18-13-9-5-4-8-12(13)10-24-17-14(22-23-24)15(19)20-16(21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H2,19,20,21).
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine?
3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 320.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71723436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).