2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

C17H18N4O2 — CID 172893752

IUPAC2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCc1ccc(-n2ccn3c(=O)n(CC4CCC4)nc3c2=O)cc1
InChIInChI=1S/C17H18N4O2/c1-12-5-7-14(8-6-12)19-9-10-20-15(16(19)22)18-21(17(20)23)11-13-3-2-4-13/h5-10,13H,2-4,11H2,1H3
InChIKeyVLVXZTKRJMYUKV-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.76
Rot. Bonds3

About 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (PubChem CID 172893752) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
PubChem CID172893752
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCc1ccc(-n2ccn3c(=O)n(CC4CCC4)nc3c2=O)cc1
InChIInChI=1S/C17H18N4O2/c1-12-5-7-14(8-6-12)19-9-10-20-15(16(19)22)18-21(17(20)23)11-13-3-2-4-13/h5-10,13H,2-4,11H2,1H3
InChIKeyVLVXZTKRJMYUKV-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The IUPAC name of 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (CID 172893752) is 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.
What is the SMILES notation for 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The canonical SMILES for 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is Cc1ccc(-n2ccn3c(=O)n(CC4CCC4)nc3c2=O)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The InChIKey is VLVXZTKRJMYUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-5-7-14(8-6-12)19-9-10-20-15(16(19)22)18-21(17(20)23)11-13-3-2-4-13/h5-10,13H,2-4,11H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione has a molecular weight of 310.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-7-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is sourced from PubChem (CID 172893752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).