aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine

C26H25BrN8 — CID 160630587

IUPACaniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine
SMILESCc1ncc2ccc(Br)n2n1.Cc1ncc2ccc(Nc3ccccc3)n2n1.Nc1ccccc1
InChIInChI=1S/C13H12N4.C7H6BrN3.C6H7N/c1-10-14-9-12-7-8-13(17(12)16-10)15-11-5-3-2-4-6-11;1-5-9-4-6-2-3-7(8)11(6)10-5;7-6-4-2-1-3-5-6/h2-9,15H,1H3;2-4H,1H3;1-5H,7H2
InChIKeyRHWIIGVZUSKSBA-UHFFFAOYSA-N
MW529.45 g/mol
LogP5.85
Rot. Bonds2

About aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine

aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine (PubChem CID 160630587) has the molecular formula C26H25BrN8 and a molecular weight of 529.45 g/mol. Its IUPAC name is aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine.

Molecular Properties

Compound Nameaniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine
PubChem CID160630587
Molecular FormulaC26H25BrN8
Molecular Weight529.45 g/mol
Exact Mass528.14
IUPAC Nameaniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine
SMILESCc1ncc2ccc(Br)n2n1.Cc1ncc2ccc(Nc3ccccc3)n2n1.Nc1ccccc1
InChIInChI=1S/C13H12N4.C7H6BrN3.C6H7N/c1-10-14-9-12-7-8-13(17(12)16-10)15-11-5-3-2-4-6-11;1-5-9-4-6-2-3-7(8)11(6)10-5;7-6-4-2-1-3-5-6/h2-9,15H,1H3;2-4H,1H3;1-5H,7H2
InChIKeyRHWIIGVZUSKSBA-UHFFFAOYSA-N
XLogP5.85
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine?
The IUPAC name of aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine (CID 160630587) is aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine.
What is the SMILES notation for aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine?
The canonical SMILES for aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine is Cc1ncc2ccc(Br)n2n1.Cc1ncc2ccc(Nc3ccccc3)n2n1.Nc1ccccc1.
What is the InChIKey of aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine?
The InChIKey is RHWIIGVZUSKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4.C7H6BrN3.C6H7N/c1-10-14-9-12-7-8-13(17(12)16-10)15-11-5-3-2-4-6-11;1-5-9-4-6-2-3-7(8)11(6)10-5;7-6-4-2-1-3-5-6/h2-9,15H,1H3;2-4H,1H3;1-5H,7H2.
What are the key properties of aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine?
aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine has a molecular weight of 529.45 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;7-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazine;2-methyl-N-phenylpyrrolo[2,1-f][1,2,4]triazin-7-amine is sourced from PubChem (CID 160630587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).