3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one

C24H25FN4O4S — CID 135868662

IUPAC3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCOc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H25FN4O4S/c1-32-21-14-17(5-7-20(21)33-15-16-3-2-4-18(25)13-16)23-26-24(31)19(27-28-23)6-8-22(30)29-9-11-34-12-10-29/h2-5,7,13-14H,6,8-12,15H2,1H3,(H,26,28,31)
InChIKeyNSVCJUCNTRISLP-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.07
Rot. Bonds8

About 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one

3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135868662) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
PubChem CID135868662
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC Name3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCOc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H25FN4O4S/c1-32-21-14-17(5-7-20(21)33-15-16-3-2-4-18(25)13-16)23-26-24(31)19(27-28-23)6-8-22(30)29-9-11-34-12-10-29/h2-5,7,13-14H,6,8-12,15H2,1H3,(H,26,28,31)
InChIKeyNSVCJUCNTRISLP-UHFFFAOYSA-N
XLogP3.07
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872395
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871658
3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868751
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-morpholin-4-ylpropanamide
CID 135859339
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-morpholin-4-ylpropanamide
CID 135872049
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868278
3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872166
N-benzyl-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868676
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135868662) is 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one is COc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is NSVCJUCNTRISLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-32-21-14-17(5-7-20(21)33-15-16-3-2-4-18(25)13-16)23-26-24(31)19(27-28-23)6-8-22(30)29-9-11-34-12-10-29/h2-5,7,13-14H,6,8-12,15H2,1H3,(H,26,28,31).
What are the key properties of 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 484.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).