3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one

C18H16N6O — CID 7162124

IUPAC3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C
InChIInChI=1S/C18H16N6O/c1-12-6-7-15(9-13(12)2)24-17-16(21-22-24)18(25)23(11-20-17)10-14-5-3-4-8-19-14/h3-9,11H,10H2,1-2H3
InChIKeyGUWLARQVLXWQTR-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.04
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7162124) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7162124
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C
InChIInChI=1S/C18H16N6O/c1-12-6-7-15(9-13(12)2)24-17-16(21-22-24)18(25)23(11-20-17)10-14-5-3-4-8-19-14/h3-9,11H,10H2,1-2H3
InChIKeyGUWLARQVLXWQTR-UHFFFAOYSA-N
XLogP2.04
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one (CID 7162124) is 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GUWLARQVLXWQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-12-6-7-15(9-13(12)2)24-17-16(21-22-24)18(25)23(11-20-17)10-14-5-3-4-8-19-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 332.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7162124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).