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

C21H25N5O4 — CID 136592920

IUPAC2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(CN2CC(COc3ccc(O)cc3)C2)nn2c(C3CCOCC3)ncc12
InChIInChI=1S/C21H25N5O4/c27-16-1-3-17(4-2-16)30-13-14-10-25(11-14)12-19-23-21(28)18-9-22-20(26(18)24-19)15-5-7-29-8-6-15/h1-4,9,14-15,27H,5-8,10-13H2,(H,23,24,28)
InChIKeyHVWVRLKJPPBQHI-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.53
Rot. Bonds6

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

2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136592920) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136592920
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(CN2CC(COc3ccc(O)cc3)C2)nn2c(C3CCOCC3)ncc12
InChIInChI=1S/C21H25N5O4/c27-16-1-3-17(4-2-16)30-13-14-10-25(11-14)12-19-23-21(28)18-9-22-20(26(18)24-19)15-5-7-29-8-6-15/h1-4,9,14-15,27H,5-8,10-13H2,(H,23,24,28)
InChIKeyHVWVRLKJPPBQHI-UHFFFAOYSA-N
XLogP1.53
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621747
2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137250815
2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621767
7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137196767
3-(oxan-4-yl)-6-[[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550562
3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122637774
2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137250831
4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 71550425
2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74238916
2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 158157877
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde
CID 157316707
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136592920) is 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is O=c1[nH]c(CN2CC(COc3ccc(O)cc3)C2)nn2c(C3CCOCC3)ncc12.
What is the InChIKey of 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HVWVRLKJPPBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-16-1-3-17(4-2-16)30-13-14-10-25(11-14)12-19-23-21(28)18-9-22-20(26(18)24-19)15-5-7-29-8-6-15/h1-4,9,14-15,27H,5-8,10-13H2,(H,23,24,28).
What are the key properties of 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 411.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136592920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).