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

C19H17N5O — CID 5310510

IUPAC3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C19H17N5O/c1-13-6-8-16(9-7-13)24-18-17(21-22-24)19(25)23(12-20-18)11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3
InChIKeyUCQNSZUHSGVQEX-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.64
Rot. Bonds3

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

3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310510) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310510
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C19H17N5O/c1-13-6-8-16(9-7-13)24-18-17(21-22-24)19(25)23(12-20-18)11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3
InChIKeyUCQNSZUHSGVQEX-UHFFFAOYSA-N
XLogP2.64
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310510) is 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UCQNSZUHSGVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-6-8-16(9-7-13)24-18-17(21-22-24)19(25)23(12-20-18)11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 331.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).