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

C9H16N4O2S — CID 107784390

IUPAC3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNCCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H16N4O2S/c1-3-10-5-4-6-16-9-11-7(14)8(15)12-13(9)2/h10H,3-6H2,1-2H3,(H,12,15)
InChIKeyNEUOJPHMBIWKSE-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.44
Rot. Bonds6

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

3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784390) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784390
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNCCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H16N4O2S/c1-3-10-5-4-6-16-9-11-7(14)8(15)12-13(9)2/h10H,3-6H2,1-2H3,(H,12,15)
InChIKeyNEUOJPHMBIWKSE-UHFFFAOYSA-N
XLogP-0.44
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784390) is 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNCCCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is NEUOJPHMBIWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-3-10-5-4-6-16-9-11-7(14)8(15)12-13(9)2/h10H,3-6H2,1-2H3,(H,12,15).
What are the key properties of 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 244.32 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).