methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate

C19H22F3N3O3 — CID 138485085

IUPACmethyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C19H22F3N3O3/c1-25-16(11-28-15-5-3-4-14(10-15)19(20,21)22)23-24-17(25)12-6-8-13(9-7-12)18(26)27-2/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyBVTANEQNSZDEDF-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate

methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 138485085) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
PubChem CID138485085
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Namemethyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C19H22F3N3O3/c1-25-16(11-28-15-5-3-4-14(10-15)19(20,21)22)23-24-17(25)12-6-8-13(9-7-12)18(26)27-2/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyBVTANEQNSZDEDF-UHFFFAOYSA-N
XLogP3.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate (CID 138485085) is methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1.
What is the InChIKey of methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is BVTANEQNSZDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-25-16(11-28-15-5-3-4-14(10-15)19(20,21)22)23-24-17(25)12-6-8-13(9-7-12)18(26)27-2/h3-5,10,12-13H,6-9,11H2,1-2H3.
What are the key properties of methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 138485085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).