3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one

C19H24N4O4S — CID 135872395

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-26-15-5-3-13(11-16(15)27-2)12-17-20-19(25)14(21-22-17)4-6-18(24)23-7-9-28-10-8-23/h3,5,11H,4,6-10,12H2,1-2H3,(H,20,22,25)
InChIKeyACZDNMYTOCRVCS-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.28
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one

3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135872395) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
PubChem CID135872395
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-26-15-5-3-13(11-16(15)27-2)12-17-20-19(25)14(21-22-17)4-6-18(24)23-7-9-28-10-8-23/h3,5,11H,4,6-10,12H2,1-2H3,(H,20,22,25)
InChIKeyACZDNMYTOCRVCS-UHFFFAOYSA-N
XLogP1.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868662
3-[(2-methoxyphenyl)methyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859607
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135872155
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
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-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872166
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729503
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872403
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135872395) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is ACZDNMYTOCRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-26-15-5-3-13(11-16(15)27-2)12-17-20-19(25)14(21-22-17)4-6-18(24)23-7-9-28-10-8-23/h3,5,11H,4,6-10,12H2,1-2H3,(H,20,22,25).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one?
3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 404.49 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).