[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid

C23H21BrN4O4 — CID 118434083

IUPAC[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21BrN4O4/c24-18-11-13-27-20(18)22(29)28(17-9-5-2-6-10-17)21(26-27)19(25-23(30)31)12-14-32-15-16-7-3-1-4-8-16/h1-11,13,19,25H,12,14-15H2,(H,30,31)
InChIKeyMPWCDKLXGFPCMD-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.16
Rot. Bonds8

About [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid

[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid (PubChem CID 118434083) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid
PubChem CID118434083
Molecular FormulaC23H21BrN4O4
Molecular Weight497.35 g/mol
Exact Mass496.07
IUPAC Name[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21BrN4O4/c24-18-11-13-27-20(18)22(29)28(17-9-5-2-6-10-17)21(26-27)19(25-23(30)31)12-14-32-15-16-7-3-1-4-8-16/h1-11,13,19,25H,12,14-15H2,(H,30,31)
InChIKeyMPWCDKLXGFPCMD-UHFFFAOYSA-N
XLogP4.16
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid?
The IUPAC name of [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid (CID 118434083) is [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid.
What is the SMILES notation for [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid?
The canonical SMILES for [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid is O=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1ccccc1.
What is the InChIKey of [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid?
The InChIKey is MPWCDKLXGFPCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c24-18-11-13-27-20(18)22(29)28(17-9-5-2-6-10-17)21(26-27)19(25-23(30)31)12-14-32-15-16-7-3-1-4-8-16/h1-11,13,19,25H,12,14-15H2,(H,30,31).
What are the key properties of [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid?
[1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid has a molecular weight of 497.35 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenylmethoxypropyl]carbamic acid is sourced from PubChem (CID 118434083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).