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

C17H18F3N3O2 — CID 56668426

IUPACmethyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCCC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H18F3N3O2/c1-25-16(24)14-21-15(11-5-3-2-4-6-11)23(22-14)13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3
InChIKeyLHPNTBRWNWNFHD-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.12
Rot. Bonds3

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

methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 56668426) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID56668426
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Namemethyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCCC2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H18F3N3O2/c1-25-16(24)14-21-15(11-5-3-2-4-6-11)23(22-14)13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3
InChIKeyLHPNTBRWNWNFHD-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 56668426) is methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C2CCCCC2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is LHPNTBRWNWNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-25-16(24)14-21-15(11-5-3-2-4-6-11)23(22-14)13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3.
What are the key properties of methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.12, 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-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56668426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).