4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one

C13H16N4O2S — CID 96708253

IUPAC4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(SC)n(N)c2=O)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-10-6-4-9(5-7-10)8-11-12(18)17(14)13(20-2)16-15-11/h4-7H,3,8,14H2,1-2H3
InChIKeyQAUSBDVPSFCCIE-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.06
Rot. Bonds5

About 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one

4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 96708253) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID96708253
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(SC)n(N)c2=O)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-10-6-4-9(5-7-10)8-11-12(18)17(14)13(20-2)16-15-11/h4-7H,3,8,14H2,1-2H3
InChIKeyQAUSBDVPSFCCIE-UHFFFAOYSA-N
XLogP1.06
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18580811
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 18580761
3-[(4-ethoxyphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554724
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554635
4-amino-6-hexyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 23274395
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7253903
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 34908844
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 18580797
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554311

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 96708253) is 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is CCOc1ccc(Cc2nnc(SC)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is QAUSBDVPSFCCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-19-10-6-4-9(5-7-10)8-11-12(18)17(14)13(20-2)16-15-11/h4-7H,3,8,14H2,1-2H3.
What are the key properties of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 292.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 96708253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).