N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H18N6O2S — CID 66712281

IUPACN-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCn1cnc2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc21
InChIInChI=1S/C21H18N6O2S/c1-26-13-23-18-9-5-15(11-20(18)26)24-21-22-12-16-6-10-19(27(16)25-21)14-3-7-17(8-4-14)30(2,28)29/h3-13H,1-2H3,(H,24,25)
InChIKeyWXRQVGJDPLQDRT-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.43
Rot. Bonds4

About N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712281) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712281
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCn1cnc2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc21
InChIInChI=1S/C21H18N6O2S/c1-26-13-23-18-9-5-15(11-20(18)26)24-21-22-12-16-6-10-19(27(16)25-21)14-3-7-17(8-4-14)30(2,28)29/h3-13H,1-2H3,(H,24,25)
InChIKeyWXRQVGJDPLQDRT-UHFFFAOYSA-N
XLogP3.43
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66712281) is N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cn1cnc2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc21.
What is the InChIKey of N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is WXRQVGJDPLQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-26-13-23-18-9-5-15(11-20(18)26)24-21-22-12-16-6-10-19(27(16)25-21)14-3-7-17(8-4-14)30(2,28)29/h3-13H,1-2H3,(H,24,25).
What are the key properties of N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 418.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).