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

C12H22N4O2S — CID 107784524

IUPAC2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C12H22N4O2S/c1-5-7-13-9(6-2)8(3)19-12-14-10(17)11(18)15-16(12)4/h8-9,13H,5-7H2,1-4H3,(H,15,18)
InChIKeyIQIYMLKSGHAHML-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.73
Rot. Bonds7

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

2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784524) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
PubChem CID107784524
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C12H22N4O2S/c1-5-7-13-9(6-2)8(3)19-12-14-10(17)11(18)15-16(12)4/h8-9,13H,5-7H2,1-4H3,(H,15,18)
InChIKeyIQIYMLKSGHAHML-UHFFFAOYSA-N
XLogP0.73
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.73
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)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione (CID 107784524) is 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione is CCCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The InChIKey is IQIYMLKSGHAHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-7-13-9(6-2)8(3)19-12-14-10(17)11(18)15-16(12)4/h8-9,13H,5-7H2,1-4H3,(H,15,18).
What are the key properties of 2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione has a molecular weight of 286.40 g/mol, XLogP of 0.73, 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)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).