ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate

C11H14F3N3O2 — CID 67023024

IUPACethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(C2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-2-19-10(18)8-9(11(12,13)14)16-17(15-8)7-5-3-4-6-7/h7H,2-6H2,1H3
InChIKeySXAJKKHWEJJWJL-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.59
Rot. Bonds3

About ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67023024) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67023024
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nameethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(C2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-2-19-10(18)8-9(11(12,13)14)16-17(15-8)7-5-3-4-6-7/h7H,2-6H2,1H3
InChIKeySXAJKKHWEJJWJL-UHFFFAOYSA-N
XLogP2.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
CID 59138065
Methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate
CID 67022998
Ethyl 2-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023008
Ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023031
Ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023039
2-di-fluoromethyl-5-methyl-2H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 67023040
Ethyl 2-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023049
Ethyl 2-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023070
2-methyl-5-trifluoromethyl-2H-1,2,3-triazole-4-carboxylic acid methyl ester
CID 67215212
Ethyl 3-iodo-5-(trifluoromethyl)triazole-4-carboxylate
CID 67963507
Ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate
CID 67963509
Ethyl 2-(cyclobutylmethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 68712129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 67023024) is ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nn(C2CCCC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is SXAJKKHWEJJWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-19-10(18)8-9(11(12,13)14)16-17(15-8)7-5-3-4-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67023024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).