ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H22N4O3S — CID 40659833

IUPACethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15(22)12-25-17-19-18-16(20-7-9-23-10-8-20)21(17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyRZEREWHGSWQUSZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 40659833) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID40659833
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15(22)12-25-17-19-18-16(20-7-9-23-10-8-20)21(17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyRZEREWHGSWQUSZ-UHFFFAOYSA-N
XLogP2.07
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-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

Related Compounds

N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
N-(2-methoxyethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659872
N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700176
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
N-benzyl-N-cyclopropyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55845558
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762500
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40968657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 40659833) is ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1.
What is the InChIKey of ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RZEREWHGSWQUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-24-15(22)12-25-17-19-18-16(20-7-9-23-10-8-20)21(17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 362.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 40659833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).