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

C19H22N4O3 — CID 122637774

IUPAC3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(Cn2c(C)nn3c(C4CCOCC4)ncc3c2=O)cc1
InChIInChI=1S/C19H22N4O3/c1-13-21-23-17(11-20-18(23)15-7-9-26-10-8-15)19(24)22(13)12-14-3-5-16(25-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXBUZYSICTXDWCD-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.15
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122637774) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122637774
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(Cn2c(C)nn3c(C4CCOCC4)ncc3c2=O)cc1
InChIInChI=1S/C19H22N4O3/c1-13-21-23-17(11-20-18(23)15-7-9-26-10-8-15)19(24)22(13)12-14-3-5-16(25-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXBUZYSICTXDWCD-UHFFFAOYSA-N
XLogP2.15
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122637774) is 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is COc1ccc(Cn2c(C)nn3c(C4CCOCC4)ncc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XBUZYSICTXDWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-21-23-17(11-20-18(23)15-7-9-26-10-8-15)19(24)22(13)12-14-3-5-16(25-2)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 354.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122637774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).