2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane

C22H34BrN5O2 — CID 156890130

IUPAC2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane
SMILESCC.CC.[H]/N=C/C(=C\C=C/CC)NC(=O)Cn1nc(C(C)C)n2cc(Br)cc2c1=O
InChIInChI=1S/C18H22BrN5O2.2C2H6/c1-4-5-6-7-14(9-20)21-16(25)11-24-18(26)15-8-13(19)10-23(15)17(22-24)12(2)3;2*1-2/h5-10,12,20H,4,11H2,1-3H3,(H,21,25);2*1-2H3/b6-5-,14-7+,20-9+;;
InChIKeyBJPFZUUXQOAMPU-CPTYXUABSA-N
MW480.45 g/mol
LogP5.05
Rot. Bonds7

About 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane

2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane (PubChem CID 156890130) has the molecular formula C22H34BrN5O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane.

Molecular Properties

Compound Name2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane
PubChem CID156890130
Molecular FormulaC22H34BrN5O2
Molecular Weight480.45 g/mol
Exact Mass479.19
IUPAC Name2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane
SMILESCC.CC.[H]/N=C/C(=C\C=C/CC)NC(=O)Cn1nc(C(C)C)n2cc(Br)cc2c1=O
InChIInChI=1S/C18H22BrN5O2.2C2H6/c1-4-5-6-7-14(9-20)21-16(25)11-24-18(26)15-8-13(19)10-23(15)17(22-24)12(2)3;2*1-2/h5-10,12,20H,4,11H2,1-3H3,(H,21,25);2*1-2H3/b6-5-,14-7+,20-9+;;
InChIKeyBJPFZUUXQOAMPU-CPTYXUABSA-N
XLogP5.05
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane?
The IUPAC name of 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane (CID 156890130) is 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane.
What is the SMILES notation for 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane?
The canonical SMILES for 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane is CC.CC.[H]/N=C/C(=C\C=C/CC)NC(=O)Cn1nc(C(C)C)n2cc(Br)cc2c1=O.
What is the InChIKey of 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane?
The InChIKey is BJPFZUUXQOAMPU-CPTYXUABSA-N. The full InChI is InChI=1S/C18H22BrN5O2.2C2H6/c1-4-5-6-7-14(9-20)21-16(25)11-24-18(26)15-8-13(19)10-23(15)17(22-24)12(2)3;2*1-2/h5-10,12,20H,4,11H2,1-3H3,(H,21,25);2*1-2H3/b6-5-,14-7+,20-9+;;.
What are the key properties of 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane?
2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane has a molecular weight of 480.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[(2E,4Z)-1-iminohepta-2,4-dien-2-yl]acetamide;ethane is sourced from PubChem (CID 156890130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).