ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate

C10H16N4O4S — CID 107786665

IUPACethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H16N4O4S/c1-3-18-9(17)6(11)4-5-19-10-12-7(15)8(16)13-14(10)2/h6H,3-5,11H2,1-2H3,(H,13,16)
InChIKeyBTOIOSNCJSMIKU-UHFFFAOYSA-N
MW288.33 g/mol
LogP-1.16
Rot. Bonds6

About ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate

ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate (PubChem CID 107786665) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
PubChem CID107786665
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H16N4O4S/c1-3-18-9(17)6(11)4-5-19-10-12-7(15)8(16)13-14(10)2/h6H,3-5,11H2,1-2H3,(H,13,16)
InChIKeyBTOIOSNCJSMIKU-UHFFFAOYSA-N
XLogP-1.16
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate 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 ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate (CID 107786665) is ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate is CCOC(=O)C(N)CCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The InChIKey is BTOIOSNCJSMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-3-18-9(17)6(11)4-5-19-10-12-7(15)8(16)13-14(10)2/h6H,3-5,11H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate?
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate has a molecular weight of 288.33 g/mol, XLogP of -1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 107786665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).