7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

C17H18N4O2 — CID 172893807

IUPAC7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESC=C(C)Cn1nc2c(=O)n(-c3cc(C)cc(C)c3)ccn2c1=O
InChIInChI=1S/C17H18N4O2/c1-11(2)10-21-17(23)20-6-5-19(16(22)15(20)18-21)14-8-12(3)7-13(4)9-14/h5-9H,1,10H2,2-4H3
InChIKeyTXRWQPBUGBWYBM-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.84
Rot. Bonds3

About 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (PubChem CID 172893807) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
PubChem CID172893807
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESC=C(C)Cn1nc2c(=O)n(-c3cc(C)cc(C)c3)ccn2c1=O
InChIInChI=1S/C17H18N4O2/c1-11(2)10-21-17(23)20-6-5-19(16(22)15(20)18-21)14-8-12(3)7-13(4)9-14/h5-9H,1,10H2,2-4H3
InChIKeyTXRWQPBUGBWYBM-UHFFFAOYSA-N
XLogP1.84
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.84
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 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The IUPAC name of 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (CID 172893807) is 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The canonical SMILES for 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is C=C(C)Cn1nc2c(=O)n(-c3cc(C)cc(C)c3)ccn2c1=O.
What is the InChIKey of 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The InChIKey is TXRWQPBUGBWYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11(2)10-21-17(23)20-6-5-19(16(22)15(20)18-21)14-8-12(3)7-13(4)9-14/h5-9H,1,10H2,2-4H3.
What are the key properties of 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione has a molecular weight of 310.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-2-(2-methylprop-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is sourced from PubChem (CID 172893807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).