3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one

C23H23FN4O4 — CID 135859064

IUPAC3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=O)N1CCOCC1
InChIInChI=1S/C23H23FN4O4/c24-18-5-1-16(2-6-18)15-32-19-7-3-17(4-8-19)22-25-23(30)20(26-27-22)9-10-21(29)28-11-13-31-14-12-28/h1-8H,9-15H2,(H,25,27,30)
InChIKeyBCMMGBZUWJWMSO-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.34
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one

3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135859064) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
PubChem CID135859064
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=O)N1CCOCC1
InChIInChI=1S/C23H23FN4O4/c24-18-5-1-16(2-6-18)15-32-19-7-3-17(4-8-19)22-25-23(30)20(26-27-22)9-10-21(29)28-11-13-31-14-12-28/h1-8H,9-15H2,(H,25,27,30)
InChIKeyBCMMGBZUWJWMSO-UHFFFAOYSA-N
XLogP2.34
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135868669
3-(2-fluorophenyl)-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135872241
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871625
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135859579
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868662

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one (CID 135859064) is 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=O)N1CCOCC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is BCMMGBZUWJWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-18-5-1-16(2-6-18)15-32-19-7-3-17(4-8-19)22-25-23(30)20(26-27-22)9-10-21(29)28-11-13-31-14-12-28/h1-8H,9-15H2,(H,25,27,30).
What are the key properties of 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one?
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 438.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135859064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).