butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

C15H17N3O3S — CID 135412129

IUPACbutyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-2-3-9-21-12(19)10-22-15-16-14(20)13(17-18-15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,16,18,20)
InChIKeyYCDZESKOPLEJIL-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.27
Rot. Bonds7

About butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135412129) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135412129
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namebutyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-2-3-9-21-12(19)10-22-15-16-14(20)13(17-18-15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,16,18,20)
InChIKeyYCDZESKOPLEJIL-UHFFFAOYSA-N
XLogP2.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate 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 butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135412129) is butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is YCDZESKOPLEJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-2-3-9-21-12(19)10-22-15-16-14(20)13(17-18-15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,16,18,20).
What are the key properties of butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 319.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135412129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).