ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate

C11H15F2N3O2 — CID 114226621

IUPACethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCC(F)(F)C2)n(C)n1
InChIInChI=1S/C11H15F2N3O2/c1-3-18-10(17)8-14-9(16(2)15-8)7-4-5-11(12,13)6-7/h7H,3-6H2,1-2H3
InChIKeyREIUKNSXFNRIOI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.89
Rot. Bonds3

About ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 114226621) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID114226621
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nameethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCC(F)(F)C2)n(C)n1
InChIInChI=1S/C11H15F2N3O2/c1-3-18-10(17)8-14-9(16(2)15-8)7-4-5-11(12,13)6-7/h7H,3-6H2,1-2H3
InChIKeyREIUKNSXFNRIOI-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 114226621) is ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CCC(F)(F)C2)n(C)n1.
What is the InChIKey of ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is REIUKNSXFNRIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-3-18-10(17)8-14-9(16(2)15-8)7-4-5-11(12,13)6-7/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-difluorocyclopentyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 114226621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).