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

C8H14N4O2S — CID 107784417

IUPAC3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H14N4O2S/c1-5(9)3-4-15-8-10-6(13)7(14)11-12(8)2/h5H,3-4,9H2,1-2H3,(H,11,14)
InChIKeyZVHDTPCEYJKANQ-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.70
Rot. Bonds4

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

3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784417) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784417
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H14N4O2S/c1-5(9)3-4-15-8-10-6(13)7(14)11-12(8)2/h5H,3-4,9H2,1-2H3,(H,11,14)
InChIKeyZVHDTPCEYJKANQ-UHFFFAOYSA-N
XLogP-0.70
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784417) is 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(N)CCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is ZVHDTPCEYJKANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-5(9)3-4-15-8-10-6(13)7(14)11-12(8)2/h5H,3-4,9H2,1-2H3,(H,11,14).
What are the key properties of 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 230.29 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).