7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C18H22N4O4 — CID 122046428

About 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046428) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• PubChem CID: 122046428
• Molecular Formula: C18H22N4O4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.16
• IUPAC Name: 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• SMILES: C=CCc1cc(CN2Cc3nnc(C)n3CC2C(=O)O)cc(OC)c1O
• InChI: InChI=1S/C18H22N4O4/c1-4-5-13-6-12(7-15(26-3)17(13)23)8-21-10-16-20-19-11(2)22(16)9-14(21)18(24)25/h4,6-7,14,23H,1,5,8-10H2,2-3H3,(H,24,25)
• InChIKey: RJNMSJCLDMJXSN-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The IUPAC name of 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046428) is 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is C=CCc1cc(CN2Cc3nnc(C)n3CC2C(=O)O)cc(OC)c1O.

What is the InChIKey of 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The InChIKey is RJNMSJCLDMJXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-5-13-6-12(7-15(26-3)17(13)23)8-21-10-16-20-19-11(2)22(16)9-14(21)18(24)25/h4,6-7,14,23H,1,5,8-10H2,2-3H3,(H,24,25).

What are the key properties of 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).