5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione

C17H19N5O3S — CID 72853213

IUPAC5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1-n1nc(CCSC)nc1-c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O3S/c1-21-10-11(16(23)19-17(21)24)15-18-14(8-9-26-3)20-22(15)12-6-4-5-7-13(12)25-2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyLFNLFLATOQRGRI-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.24
Rot. Bonds6

About 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione

5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione (PubChem CID 72853213) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione
PubChem CID72853213
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1-n1nc(CCSC)nc1-c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O3S/c1-21-10-11(16(23)19-17(21)24)15-18-14(8-9-26-3)20-22(15)12-6-4-5-7-13(12)25-2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyLFNLFLATOQRGRI-UHFFFAOYSA-N
XLogP1.24
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione
CID 50950566
1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
CID 50961121
2-[5-(3,5-dimethylimidazol-4-yl)-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155505274
3-(2-methoxyphenyl)-1,4-dimethylimidazol-2-one
CID 86043980
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
1-(2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82419537
2-[5-methoxy-1-(2-methoxyphenyl)-3-methylpyrazol-4-yl]ethanamine
CID 117123596
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
1-(2-methoxyphenyl)-5-(3-methylsulfanylpropylsulfanyl)tetrazole
CID 56795434
1-(2-methoxyphenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
CID 50973008
3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole
CID 82129618
4-(2-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 17233930

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione (CID 72853213) is 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione is COc1ccccc1-n1nc(CCSC)nc1-c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione?
The InChIKey is LFNLFLATOQRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-21-10-11(16(23)19-17(21)24)15-18-14(8-9-26-3)20-22(15)12-6-4-5-7-13(12)25-2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24).
What are the key properties of 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione?
5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione has a molecular weight of 373.44 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72853213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).