7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H23BrN4O — CID 143458493

IUPAC7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCBr)cc(Cc3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C23H23BrN4O/c24-11-5-9-20-14-19(22-23(25)26-16-27-28(20)22)12-18-8-4-10-21(13-18)29-15-17-6-2-1-3-7-17/h1-4,6-8,10,13-14,16H,5,9,11-12,15H2,(H2,25,26,27)
InChIKeyUKNJVEYSNHCRGE-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.81
Rot. Bonds8

About 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 143458493) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID143458493
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC Name7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCBr)cc(Cc3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C23H23BrN4O/c24-11-5-9-20-14-19(22-23(25)26-16-27-28(20)22)12-18-8-4-10-21(13-18)29-15-17-6-2-1-3-7-17/h1-4,6-8,10,13-14,16H,5,9,11-12,15H2,(H2,25,26,27)
InChIKeyUKNJVEYSNHCRGE-UHFFFAOYSA-N
XLogP4.81
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10828475
7-(3-aminocyclopentyl)-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11711067
1-(2-bromoethoxy)-3-phenylmethoxybenzene
CID 23294563
methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate
CID 11619341
[3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclopentyl]methanol
CID 11640272
3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclopentane-1-carboxamide
CID 11640783
7-[3-(azetidin-1-ylmethyl)cyclopentyl]-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11669672
5-phenylmethoxy-2-pyrrol-1-ylaniline
CID 10587700
1-phenylmethoxy-3-propylbenzene
CID 58977798
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
2-(3-phenylmethoxyphenyl)tetrazole
CID 54488600
bromozinc(1+);1-methanidyl-3-phenylmethoxybenzene
CID 176656392

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 143458493) is 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(CCCBr)cc(Cc3cccc(OCc4ccccc4)c3)c12.
What is the InChIKey of 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UKNJVEYSNHCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c24-11-5-9-20-14-19(22-23(25)26-16-27-28(20)22)12-18-8-4-10-21(13-18)29-15-17-6-2-1-3-7-17/h1-4,6-8,10,13-14,16H,5,9,11-12,15H2,(H2,25,26,27).
What are the key properties of 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 451.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 143458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).