ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate

C15H21N3O3S — CID 130422190

IUPACethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnc(SC)nn1)C(=O)C1CCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14(20)12(13(19)10-6-4-5-7-10)8-11-9-16-15(22-2)18-17-11/h9-10,12H,3-8H2,1-2H3
InChIKeyDXZIDNLTYVVDFW-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.07
Rot. Bonds7

About ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate

ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate (PubChem CID 130422190) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate
PubChem CID130422190
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnc(SC)nn1)C(=O)C1CCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14(20)12(13(19)10-6-4-5-7-10)8-11-9-16-15(22-2)18-17-11/h9-10,12H,3-8H2,1-2H3
InChIKeyDXZIDNLTYVVDFW-UHFFFAOYSA-N
XLogP2.07
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
CID 87386275
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
ethyl 2-(3-methylcyclopentanecarbonyl)butanoate
CID 65413196
ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate
CID 71529814
ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 19154736
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate (CID 130422190) is ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate is CCOC(=O)C(Cc1cnc(SC)nn1)C(=O)C1CCCC1.
What is the InChIKey of ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate?
The InChIKey is DXZIDNLTYVVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-14(20)12(13(19)10-6-4-5-7-10)8-11-9-16-15(22-2)18-17-11/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate?
ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate has a molecular weight of 323.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate is sourced from PubChem (CID 130422190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).