N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H18N6O2S — CID 66712140

IUPACN-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5nc[nH]c5c4)nn23)c1
InChIInChI=1S/C21H18N6O2S/c1-2-30(28,29)17-5-3-4-14(10-17)20-9-7-16-12-22-21(26-27(16)20)25-15-6-8-18-19(11-15)24-13-23-18/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyLONCKDKCLCVXTA-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.81
Rot. Bonds5

About N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712140) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712140
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5nc[nH]c5c4)nn23)c1
InChIInChI=1S/C21H18N6O2S/c1-2-30(28,29)17-5-3-4-14(10-17)20-9-7-16-12-22-21(26-27(16)20)25-15-6-8-18-19(11-15)24-13-23-18/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyLONCKDKCLCVXTA-UHFFFAOYSA-N
XLogP3.81
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66712140) is N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5nc[nH]c5c4)nn23)c1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is LONCKDKCLCVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-2-30(28,29)17-5-3-4-14(10-17)20-9-7-16-12-22-21(26-27(16)20)25-15-6-8-18-19(11-15)24-13-23-18/h3-13H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 418.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).