ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate

C13H18F3N3O2 — CID 104622708

IUPACethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2C(F)(F)F)n(C)n1
InChIInChI=1S/C13H18F3N3O2/c1-3-21-12(20)10-17-11(19(2)18-10)8-6-4-5-7-9(8)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyPCGXDOHSBMCIBK-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.83
Rot. Bonds3

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

ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate (PubChem CID 104622708) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
PubChem CID104622708
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2C(F)(F)F)n(C)n1
InChIInChI=1S/C13H18F3N3O2/c1-3-21-12(20)10-17-11(19(2)18-10)8-6-4-5-7-9(8)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyPCGXDOHSBMCIBK-UHFFFAOYSA-N
XLogP2.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate (CID 104622708) is ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CCCCC2C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PCGXDOHSBMCIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-21-12(20)10-17-11(19(2)18-10)8-6-4-5-7-9(8)13(14,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104622708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).