methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

C16H18FN3O2 — CID 54753097

IUPACmethyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h7-11H,2-6H2,1H3
InChIKeyDLTDRPYRVHVJLV-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.24
Rot. Bonds3

About methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 54753097) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID54753097
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Namemethyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h7-11H,2-6H2,1H3
InChIKeyDLTDRPYRVHVJLV-UHFFFAOYSA-N
XLogP3.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (CID 54753097) is methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C2CCCCC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is DLTDRPYRVHVJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h7-11H,2-6H2,1H3.
What are the key properties of methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 54753097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).