2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione

C8H13N3O2S — CID 90453643

IUPAC2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCC(C)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N3O2S/c1-5(2)4-14-8-9-6(12)7(13)10-11(8)3/h5H,4H2,1-3H3,(H,10,13)
InChIKeyMPGXHHYSNRXRKN-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.22
Rot. Bonds3

About 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione (PubChem CID 90453643) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione
PubChem CID90453643
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCC(C)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N3O2S/c1-5(2)4-14-8-9-6(12)7(13)10-11(8)3/h5H,4H2,1-3H3,(H,10,13)
InChIKeyMPGXHHYSNRXRKN-UHFFFAOYSA-N
XLogP0.22
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione (CID 90453643) is 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione is CC(C)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The InChIKey is MPGXHHYSNRXRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5(2)4-14-8-9-6(12)7(13)10-11(8)3/h5H,4H2,1-3H3,(H,10,13).
What are the key properties of 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione has a molecular weight of 215.28 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 90453643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).