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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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).