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

C14H20N4O2S — CID 114352533

IUPACmethyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCOC(=O)C(c1nn2c(C(C)C)nnc2s1)C1CCCC1
InChIInChI=1S/C14H20N4O2S/c1-8(2)11-15-16-14-18(11)17-12(21-14)10(13(19)20-3)9-6-4-5-7-9/h8-10H,4-7H2,1-3H3
InChIKeyOQTDIPJWTNTMST-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.76
Rot. Bonds4

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

methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate (PubChem CID 114352533) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
PubChem CID114352533
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namemethyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCOC(=O)C(c1nn2c(C(C)C)nnc2s1)C1CCCC1
InChIInChI=1S/C14H20N4O2S/c1-8(2)11-15-16-14-18(11)17-12(21-14)10(13(19)20-3)9-6-4-5-7-9/h8-10H,4-7H2,1-3H3
InChIKeyOQTDIPJWTNTMST-UHFFFAOYSA-N
XLogP2.76
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The IUPAC name of methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate (CID 114352533) is methyl 2-cyclopentyl-2-(3-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate is COC(=O)C(c1nn2c(C(C)C)nnc2s1)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
The InChIKey is OQTDIPJWTNTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-8(2)11-15-16-14-18(11)17-12(21-14)10(13(19)20-3)9-6-4-5-7-9/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate?
methyl 2-cyclopentyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate has a molecular weight of 308.41 g/mol, XLogP of 2.76, 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-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate is sourced from PubChem (CID 114352533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).