2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione

C11H20N4O2S — CID 107784416

IUPAC2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNC(C)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H20N4O2S/c1-4-6-12-8(2)5-7-18-11-13-9(16)10(17)14-15(11)3/h8,12H,4-7H2,1-3H3,(H,14,17)
InChIKeyLGZDPOKNKCNNGC-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.34
Rot. Bonds7

About 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione

2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784416) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione
PubChem CID107784416
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNC(C)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H20N4O2S/c1-4-6-12-8(2)5-7-18-11-13-9(16)10(17)14-15(11)3/h8,12H,4-7H2,1-3H3,(H,14,17)
InChIKeyLGZDPOKNKCNNGC-UHFFFAOYSA-N
XLogP0.34
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione (CID 107784416) is 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione is CCCNC(C)CCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LGZDPOKNKCNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-6-12-8(2)5-7-18-11-13-9(16)10(17)14-15(11)3/h8,12H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione has a molecular weight of 272.37 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(propylamino)butylsulfanyl]-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).