6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C15H15N5O — CID 154780771

IUPAC6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)=CCn1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C15H15N5O/c1-11(2)8-9-19-10-16-14-13(15(19)21)17-18-20(14)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyINJDRUPWPZYVFX-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.94
Rot. Bonds3

About 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 154780771) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID154780771
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)=CCn1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C15H15N5O/c1-11(2)8-9-19-10-16-14-13(15(19)21)17-18-20(14)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyINJDRUPWPZYVFX-UHFFFAOYSA-N
XLogP1.94
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476005
6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 71870144
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780959
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(4-acetylphenyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111137
3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 5310315
3-(3-methoxyphenyl)-6-(3-phenylprop-2-enyl)triazolo[4,5-d]pyrimidin-7-one
CID 6619719
6-[(4-hydroxypiperidin-4-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 139415060
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 51106016
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 154780771) is 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is CC(C)=CCn1cnc2c(nnn2-c2ccccc2)c1=O.
What is the InChIKey of 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is INJDRUPWPZYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-11(2)8-9-19-10-16-14-13(15(19)21)17-18-20(14)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3.
What are the key properties of 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 281.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154780771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).