ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate

C13H18N4O2S — CID 114351861

IUPACethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C)nnc3s2)CCCCC1
InChIInChI=1S/C13H18N4O2S/c1-3-19-11(18)13(7-5-4-6-8-13)10-16-17-9(2)14-15-12(17)20-10/h3-8H2,1-2H3
InChIKeyBUMNHTCVAPWNMS-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.26
Rot. Bonds3

About ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate

ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate (PubChem CID 114351861) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
PubChem CID114351861
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C)nnc3s2)CCCCC1
InChIInChI=1S/C13H18N4O2S/c1-3-19-11(18)13(7-5-4-6-8-13)10-16-17-9(2)14-15-12(17)20-10/h3-8H2,1-2H3
InChIKeyBUMNHTCVAPWNMS-UHFFFAOYSA-N
XLogP2.26
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate 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 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate
CID 114352744
ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate
CID 114352719
1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
CID 82621372
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471646
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79480856
ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 113432052
ethyl 1-([1,3]thiazolo[4,5-b]pyrazin-2-yl)cyclohexane-1-carboxylate
CID 106678127
2-methyl-2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
CID 114352026
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
ethyl 2-methyl-2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114351866

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate (CID 114351861) is ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nn3c(C)nnc3s2)CCCCC1.
What is the InChIKey of ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate?
The InChIKey is BUMNHTCVAPWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-19-11(18)13(7-5-4-6-8-13)10-16-17-9(2)14-15-12(17)20-10/h3-8H2,1-2H3.
What are the key properties of ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate?
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 114351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).