methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C16H16F3N3O2 — CID 56664986

IUPACmethyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H16F3N3O2/c1-24-15(23)13-20-14(10-4-2-3-5-10)22(21-13)12-8-6-11(7-9-12)16(17,18)19/h6-10H,2-5H2,1H3
InChIKeyXOYFLNJPQBXTQA-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.73
Rot. Bonds3

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

methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 56664986) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID56664986
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Namemethyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H16F3N3O2/c1-24-15(23)13-20-14(10-4-2-3-5-10)22(21-13)12-8-6-11(7-9-12)16(17,18)19/h6-10H,2-5H2,1H3
InChIKeyXOYFLNJPQBXTQA-UHFFFAOYSA-N
XLogP3.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 56664986) is methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C2CCCC2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is XOYFLNJPQBXTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-24-15(23)13-20-14(10-4-2-3-5-10)22(21-13)12-8-6-11(7-9-12)16(17,18)19/h6-10H,2-5H2,1H3.
What are the key properties of methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56664986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).