3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H16N4O3S — CID 107784548

IUPAC3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-9(14)8-5-3-4-6-10(8)20-2/h3-6,9H,7,14H2,1-2H3,(H,16,19)
InChIKeyJTHJQNDMIQOTCM-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.27
Rot. Bonds5

About 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784548) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784548
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-9(14)8-5-3-4-6-10(8)20-2/h3-6,9H,7,14H2,1-2H3,(H,16,19)
InChIKeyJTHJQNDMIQOTCM-UHFFFAOYSA-N
XLogP0.27
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784406
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
1-(2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64649620
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 54094897
methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
CID 107785538
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
1-(2-methoxyphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64649689
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785790

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784548) is 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is COc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is JTHJQNDMIQOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-9(14)8-5-3-4-6-10(8)20-2/h3-6,9H,7,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 308.36 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).