2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate

C26H35N7O6S — CID 145311508

About 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate

2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate (PubChem CID 145311508) has the molecular formula C26H35N7O6S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate
• PubChem CID: 145311508
• Molecular Formula: C26H35N7O6S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate
• SMILES: CCCc1c(/C=N/O)c(CC)c2c(=O)[nH]c(-c3cc(SN4CCN(CCO[N+](=O)[O-])CC4)ccc3OCC)nn12
• InChI: InChI=1S/C26H35N7O6S/c1-4-7-22-21(17-27-35)19(5-2)24-26(34)28-25(29-32(22)24)20-16-18(8-9-23(20)38-6-3)40-31-12-10-30(11-13-31)14-15-39-33(36)37/h8-9,16-17,35H,4-7,10-15H2,1-3H3,(H,28,29,34)/b27-17+
• InChIKey: RGGBAFDNJQLGRT-WPWMEQJKSA-N
• XLogP: 3.24
• TPSA: 150.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate?

The IUPAC name of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate (CID 145311508) is 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate.

What is the SMILES notation for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate?

The canonical SMILES for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate is CCCc1c(/C=N/O)c(CC)c2c(=O)[nH]c(-c3cc(SN4CCN(CCO[N+](=O)[O-])CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate?

The InChIKey is RGGBAFDNJQLGRT-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H35N7O6S/c1-4-7-22-21(17-27-35)19(5-2)24-26(34)28-25(29-32(22)24)20-16-18(8-9-23(20)38-6-3)40-31-12-10-30(11-13-31)14-15-39-33(36)37/h8-9,16-17,35H,4-7,10-15H2,1-3H3,(H,28,29,34)/b27-17+.

What are the key properties of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate?

2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate has a molecular weight of 573.68 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate is sourced from PubChem (CID 145311508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).