ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate

C16H17F3N4O2 — CID 134442667

IUPACethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ncccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)13-21-14(23(22-13)10-6-3-4-7-10)12-11(16(17,18)19)8-5-9-20-12/h5,8-10H,2-4,6-7H2,1H3
InChIKeyOLDSMVUVWJKSGB-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.65
Rot. Bonds4

About ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate

ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 134442667) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate
PubChem CID134442667
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Nameethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ncccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)13-21-14(23(22-13)10-6-3-4-7-10)12-11(16(17,18)19)8-5-9-20-12/h5,8-10H,2-4,6-7H2,1H3
InChIKeyOLDSMVUVWJKSGB-UHFFFAOYSA-N
XLogP3.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 134442667) is ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ncccc2C(F)(F)F)n(C2CCCC2)n1.
What is the InChIKey of ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is OLDSMVUVWJKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-2-25-15(24)13-21-14(23(22-13)10-6-3-4-7-10)12-11(16(17,18)19)8-5-9-20-12/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134442667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).