2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

C20H30N4O4 — CID 122540557

IUPAC2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOCC1CCC(Oc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIInChI=1S/C20H30N4O4/c1-3-26-13-14-4-6-16(7-5-14)28-20-22-24-17(19(25)23(20)2)12-21-18(24)15-8-10-27-11-9-15/h12,14-16H,3-11,13H2,1-2H3
InChIKeyKKQJJBRICUDEMW-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540557) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540557
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOCC1CCC(Oc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIInChI=1S/C20H30N4O4/c1-3-26-13-14-4-6-16(7-5-14)28-20-22-24-17(19(25)23(20)2)12-21-18(24)15-8-10-27-11-9-15/h12,14-16H,3-11,13H2,1-2H3
InChIKeyKKQJJBRICUDEMW-UHFFFAOYSA-N
XLogP2.30
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540557) is 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is CCOCC1CCC(Oc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1.
What is the InChIKey of 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is KKQJJBRICUDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-26-13-14-4-6-16(7-5-14)28-20-22-24-17(19(25)23(20)2)12-21-18(24)15-8-10-27-11-9-15/h12,14-16H,3-11,13H2,1-2H3.
What are the key properties of 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 390.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).