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

C13H16N4O2S — CID 107784406

IUPAC3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H16N4O2S/c1-8-5-3-4-6-9(8)10(14)7-20-13-15-11(18)12(19)16-17(13)2/h3-6,10H,7,14H2,1-2H3,(H,16,19)
InChIKeyDOLSGIOCSVTRDB-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.57
Rot. Bonds4

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

3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784406) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784406
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H16N4O2S/c1-8-5-3-4-6-9(8)10(14)7-20-13-15-11(18)12(19)16-17(13)2/h3-6,10H,7,14H2,1-2H3,(H,16,19)
InChIKeyDOLSGIOCSVTRDB-UHFFFAOYSA-N
XLogP0.57
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-amino-2-(2-methylphenyl)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-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
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
2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107784536
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785790
3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784471
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 107786665
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 114001469
3-[3-(ethylamino)-2-methylpropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786431

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784406) is 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cc1ccccc1C(N)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is DOLSGIOCSVTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-5-3-4-6-9(8)10(14)7-20-13-15-11(18)12(19)16-17(13)2/h3-6,10H,7,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 292.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).