5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one

C19H24N4O — CID 164695561

IUPAC5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one
SMILESCC(C)=CCCC(=O)N1CCn2nc(-c3ccccc3)nc2[C@@H]1C
InChIInChI=1S/C19H24N4O/c1-14(2)8-7-11-17(24)22-12-13-23-19(15(22)3)20-18(21-23)16-9-5-4-6-10-16/h4-6,8-10,15H,7,11-13H2,1-3H3/t15-/m0/s1
InChIKeyQWBFANUWNZCXCW-HNNXBMFYSA-N
MW324.43 g/mol
LogP3.59
Rot. Bonds4

About 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one

5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one (PubChem CID 164695561) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one.

Molecular Properties

Compound Name5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one
PubChem CID164695561
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one
SMILESCC(C)=CCCC(=O)N1CCn2nc(-c3ccccc3)nc2[C@@H]1C
InChIInChI=1S/C19H24N4O/c1-14(2)8-7-11-17(24)22-12-13-23-19(15(22)3)20-18(21-23)16-9-5-4-6-10-16/h4-6,8-10,15H,7,11-13H2,1-3H3/t15-/m0/s1
InChIKeyQWBFANUWNZCXCW-HNNXBMFYSA-N
XLogP3.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one?
The IUPAC name of 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one (CID 164695561) is 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one.
What is the SMILES notation for 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one?
The canonical SMILES for 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one is CC(C)=CCCC(=O)N1CCn2nc(-c3ccccc3)nc2[C@@H]1C.
What is the InChIKey of 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one?
The InChIKey is QWBFANUWNZCXCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-14(2)8-7-11-17(24)22-12-13-23-19(15(22)3)20-18(21-23)16-9-5-4-6-10-16/h4-6,8-10,15H,7,11-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one?
5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one has a molecular weight of 324.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hex-4-en-1-one is sourced from PubChem (CID 164695561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).