2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

C26H19BrN6O4 — CID 158214590

IUPAC2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cccc12
InChIInChI=1S/C14H11N3O3.C12H8BrN3O/c1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;13-9-5-3-8(4-6-9)11-14-12(17)10-2-1-7-16(10)15-11/h2-8H,1H3,(H,15,16,18);1-7H,(H,14,15,17)
InChIKeyGCMKKGOVRHMCJP-UHFFFAOYSA-N
MW559.38 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 158214590) has the molecular formula C26H19BrN6O4 and a molecular weight of 559.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Name2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID158214590
Molecular FormulaC26H19BrN6O4
Molecular Weight559.38 g/mol
Exact Mass558.07
IUPAC Name2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cccc12
InChIInChI=1S/C14H11N3O3.C12H8BrN3O/c1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;13-9-5-3-8(4-6-9)11-14-12(17)10-2-1-7-16(10)15-11/h2-8H,1H3,(H,15,16,18);1-7H,(H,14,15,17)
InChIKeyGCMKKGOVRHMCJP-UHFFFAOYSA-N
XLogP3.93
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate with MolForge

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Related Compounds

methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 136501882
[1-(5-Bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid
CID 118434083
(S)-tert-Butyl (3-(benzyloxy)-1-(5-bromo-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl)carbamate
CID 131736130
Benzyl ((5-bromo-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl)carbamate
CID 131736175
4-(4-Oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-benzoic acid methyl ester
CID 136250331
methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 136626002
benzyl N-[(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]carbamate
CID 140278862
magnesium;3-(4-bromophenyl)-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methyl 4-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158267865
sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 159588562
magnesium;carbanide;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate;oxolane;trichlorocerium;chloride
CID 160249183
magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 161191565
methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 136843827

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (CID 158214590) is 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cccc12.
What is the InChIKey of 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is GCMKKGOVRHMCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3.C12H8BrN3O/c1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;13-9-5-3-8(4-6-9)11-14-12(17)10-2-1-7-16(10)15-11/h2-8H,1H3,(H,15,16,18);1-7H,(H,14,15,17).
What are the key properties of 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 559.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 158214590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).