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

C13H18N4O2S — CID 114352500

IUPACmethyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCCc1nnc2sc(C(C(=O)OC)C3CCCC3)nn12
InChIInChI=1S/C13H18N4O2S/c1-3-9-14-15-13-17(9)16-11(20-13)10(12(18)19-2)8-6-4-5-7-8/h8,10H,3-7H2,1-2H3
InChIKeyBUTGXMQSZMPPKB-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.19
Rot. Bonds4

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

methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate (PubChem CID 114352500) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
PubChem CID114352500
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCCc1nnc2sc(C(C(=O)OC)C3CCCC3)nn12
InChIInChI=1S/C13H18N4O2S/c1-3-9-14-15-13-17(9)16-11(20-13)10(12(18)19-2)8-6-4-5-7-8/h8,10H,3-7H2,1-2H3
InChIKeyBUTGXMQSZMPPKB-UHFFFAOYSA-N
XLogP2.19
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The IUPAC name of methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate (CID 114352500) is methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate.
What is the SMILES notation for methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate is CCc1nnc2sc(C(C(=O)OC)C3CCCC3)nn12.
What is the InChIKey of methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The InChIKey is BUTGXMQSZMPPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-9-14-15-13-17(9)16-11(20-13)10(12(18)19-2)8-6-4-5-7-8/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate has a molecular weight of 294.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate is sourced from PubChem (CID 114352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).