6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C19H17N5O2 — CID 71870144

IUPAC6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C(O)Cn2cnc3c(nnn3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H17N5O2/c1-13-7-9-14(10-8-13)16(25)11-23-12-20-18-17(19(23)26)21-22-24(18)15-5-3-2-4-6-15/h2-10,12,16,25H,11H2,1H3
InChIKeyXBCSIHQBOYGTDD-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.02
Rot. Bonds4

About 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 71870144) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID71870144
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C(O)Cn2cnc3c(nnn3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H17N5O2/c1-13-7-9-14(10-8-13)16(25)11-23-12-20-18-17(19(23)26)21-22-24(18)15-5-3-2-4-6-15/h2-10,12,16,25H,11H2,1H3
InChIKeyXBCSIHQBOYGTDD-UHFFFAOYSA-N
XLogP2.02
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 71870144) is 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C(O)Cn2cnc3c(nnn3-c3ccccc3)c2=O)cc1.
What is the InChIKey of 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XBCSIHQBOYGTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-13-7-9-14(10-8-13)16(25)11-23-12-20-18-17(19(23)26)21-22-24(18)15-5-3-2-4-6-15/h2-10,12,16,25H,11H2,1H3.
What are the key properties of 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 347.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 71870144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).