3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

C15H15N5O — CID 7200044

IUPAC3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C15H15N5O/c1-4-7-19-9-16-14-13(15(19)21)17-18-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9H,1,7H2,2-3H3
InChIKeyNPQAHSSRDGPIGQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.78
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 7200044) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID7200044
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C15H15N5O/c1-4-7-19-9-16-14-13(15(19)21)17-18-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9H,1,7H2,2-3H3
InChIKeyNPQAHSSRDGPIGQ-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (CID 7200044) is 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NPQAHSSRDGPIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-4-7-19-9-16-14-13(15(19)21)17-18-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 281.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7200044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).