7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane

C13H12Br2ClFN8 — CID 161436110

IUPAC7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane
SMILESNc1ncnn2c(Br)cc(Cl)c12.Nc1ncnn2c(Br)ccc12.[2H]CF
InChIInChI=1S/C6H4BrClN4.C6H5BrN4.CH3F/c7-4-1-3(8)5-6(9)10-2-11-12(4)5;7-5-2-1-4-6(8)9-3-10-11(4)5;1-2/h1-2H,(H2,9,10,11);1-3H,(H2,8,9,10);1H3/i;;1D
InChIKeyVYQZPYAOYPBQGE-PRQZKWGPSA-N
MW495.56 g/mol
LogP3.39
Rot. Bonds

About 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane

7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane (PubChem CID 161436110) has the molecular formula C13H12Br2ClFN8 and a molecular weight of 495.56 g/mol. Its IUPAC name is 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane.

Molecular Properties

Compound Name7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane
PubChem CID161436110
Molecular FormulaC13H12Br2ClFN8
Molecular Weight495.56 g/mol
Exact Mass492.93
IUPAC Name7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane
SMILESNc1ncnn2c(Br)cc(Cl)c12.Nc1ncnn2c(Br)ccc12.[2H]CF
InChIInChI=1S/C6H4BrClN4.C6H5BrN4.CH3F/c7-4-1-3(8)5-6(9)10-2-11-12(4)5;7-5-2-1-4-6(8)9-3-10-11(4)5;1-2/h1-2H,(H2,9,10,11);1-3H,(H2,8,9,10);1H3/i;;1D
InChIKeyVYQZPYAOYPBQGE-PRQZKWGPSA-N
XLogP3.39
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane?
The IUPAC name of 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane (CID 161436110) is 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane.
What is the SMILES notation for 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane?
The canonical SMILES for 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane is Nc1ncnn2c(Br)cc(Cl)c12.Nc1ncnn2c(Br)ccc12.[2H]CF.
What is the InChIKey of 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane?
The InChIKey is VYQZPYAOYPBQGE-PRQZKWGPSA-N. The full InChI is InChI=1S/C6H4BrClN4.C6H5BrN4.CH3F/c7-4-1-3(8)5-6(9)10-2-11-12(4)5;7-5-2-1-4-6(8)9-3-10-11(4)5;1-2/h1-2H,(H2,9,10,11);1-3H,(H2,8,9,10);1H3/i;;1D.
What are the key properties of 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane?
7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane has a molecular weight of 495.56 g/mol, XLogP of 3.39, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;deuterio(fluoro)methane is sourced from PubChem (CID 161436110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).