6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C20H19N5O — CID 3243814

IUPAC6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C20H19N5O/c1-14-6-8-16(9-7-14)12-25-19-18(22-23-25)20(26)24(13-21-19)11-17-5-3-4-15(2)10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyODVUAHLXSDZCOK-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.70
Rot. Bonds4

About 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3243814) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3243814
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C20H19N5O/c1-14-6-8-16(9-7-14)12-25-19-18(22-23-25)20(26)24(13-21-19)11-17-5-3-4-15(2)10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyODVUAHLXSDZCOK-UHFFFAOYSA-N
XLogP2.70
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 3243814) is 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1.
What is the InChIKey of 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ODVUAHLXSDZCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-6-8-16(9-7-14)12-25-19-18(22-23-25)20(26)24(13-21-19)11-17-5-3-4-15(2)10-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 345.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3243814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).