3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C28H29N7O4 — CID 136659352

About 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136659352) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136659352
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C=C(C)NOC)c2nc(C)nn12
• InChI: InChI=1S/C28H29N7O4/c1-5-8-24-23(26(36)34(16-17(2)32-38-4)27-29-18(3)31-35(24)27)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)25-30-28(37)39-33-25/h6-7,9-14,16,32H,5,8,15H2,1-4H3,(H,30,33,37)
• InChIKey: WPMJKZCQVVLPSN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136659352) is 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C=C(C)NOC)c2nc(C)nn12.

What is the InChIKey of 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WPMJKZCQVVLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-5-8-24-23(26(36)34(16-17(2)32-38-4)27-29-18(3)31-35(24)27)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)25-30-28(37)39-33-25/h6-7,9-14,16,32H,5,8,15H2,1-4H3,(H,30,33,37).

What are the key properties of 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 527.59 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136659352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).