7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine

C21H20BrN5O3S — CID 11785354

IUPAC7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)c1
InChIInChI=1S/C21H20BrN5O3S/c1-4-31(28,29)16-8-9-19(30-3)17(11-16)25-21-23-12-18-13(2)24-20(27(18)26-21)14-6-5-7-15(22)10-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyNFLQXBCUSGUVAW-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.41
Rot. Bonds6

About 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine

7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 11785354) has the molecular formula C21H20BrN5O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID11785354
Molecular FormulaC21H20BrN5O3S
Molecular Weight502.39 g/mol
Exact Mass501.05
IUPAC Name7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)c1
InChIInChI=1S/C21H20BrN5O3S/c1-4-31(28,29)16-8-9-19(30-3)17(11-16)25-21-23-12-18-13(2)24-20(27(18)26-21)14-6-5-7-15(22)10-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyNFLQXBCUSGUVAW-UHFFFAOYSA-N
XLogP4.41
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine (CID 11785354) is 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)c1.
What is the InChIKey of 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is NFLQXBCUSGUVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S/c1-4-31(28,29)16-8-9-19(30-3)17(11-16)25-21-23-12-18-13(2)24-20(27(18)26-21)14-6-5-7-15(22)10-14/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine?
7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 502.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-methylimidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 11785354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).