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

C15H13N5O2 — CID 154780959

IUPAC6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCOCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C15H13N5O2/c1-22-10-6-5-9-19-11-16-14-13(15(19)21)17-18-20(14)12-7-3-2-4-8-12/h2-4,7-8,11H,9-10H2,1H3
InChIKeyBHMQXDPLLPGNRG-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.63
Rot. Bonds3

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

6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 154780959) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID154780959
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCOCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C15H13N5O2/c1-22-10-6-5-9-19-11-16-14-13(15(19)21)17-18-20(14)12-7-3-2-4-8-12/h2-4,7-8,11H,9-10H2,1H3
InChIKeyBHMQXDPLLPGNRG-UHFFFAOYSA-N
XLogP0.63
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 71870144
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
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-[(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
N-(4-acetylphenyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111137
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 154780959) is 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O.
What is the InChIKey of 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BHMQXDPLLPGNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-22-10-6-5-9-19-11-16-14-13(15(19)21)17-18-20(14)12-7-3-2-4-8-12/h2-4,7-8,11H,9-10H2,1H3.
What are the key properties of 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 295.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154780959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).