1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C17H22N4O2 — CID 134793688

IUPAC1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)C(C)(C)C)C3)cc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)16(22)20-9-10-21-14(11-20)18-19-15(21)12-5-7-13(23-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyOPYGGNHXAZSLFB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.34
Rot. Bonds2

About 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 134793688) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID134793688
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)C(C)(C)C)C3)cc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)16(22)20-9-10-21-14(11-20)18-19-15(21)12-5-7-13(23-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyOPYGGNHXAZSLFB-UHFFFAOYSA-N
XLogP2.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 134793688) is 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2nnc3n2CCN(C(=O)C(C)(C)C)C3)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OPYGGNHXAZSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)16(22)20-9-10-21-14(11-20)18-19-15(21)12-5-7-13(23-4)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).