5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

C21H20N6O5 — CID 11293491

IUPAC5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4ccccc4[N+](=O)[O-])n3n2)cc(OC)c1OC
InChIInChI=1S/C21H20N6O5/c1-12-16-11-22-21(24-13-9-17(30-2)19(32-4)18(10-13)31-3)25-26(16)20(23-12)14-7-5-6-8-15(14)27(28)29/h5-11H,1-4H3,(H,24,25)
InChIKeyAHLIMUMCWAPZNP-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.78
Rot. Bonds7

About 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 11293491) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID11293491
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4ccccc4[N+](=O)[O-])n3n2)cc(OC)c1OC
InChIInChI=1S/C21H20N6O5/c1-12-16-11-22-21(24-13-9-17(30-2)19(32-4)18(10-13)31-3)25-26(16)20(23-12)14-7-5-6-8-15(14)27(28)29/h5-11H,1-4H3,(H,24,25)
InChIKeyAHLIMUMCWAPZNP-UHFFFAOYSA-N
XLogP3.78
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine (CID 11293491) is 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine is COc1cc(Nc2ncc3c(C)nc(-c4ccccc4[N+](=O)[O-])n3n2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is AHLIMUMCWAPZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c1-12-16-11-22-21(24-13-9-17(30-2)19(32-4)18(10-13)31-3)25-26(16)20(23-12)14-7-5-6-8-15(14)27(28)29/h5-11H,1-4H3,(H,24,25).
What are the key properties of 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 436.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 11293491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).