2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal

C20H22F3N3O2 — CID 142544375

IUPAC2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal
SMILESC=C(C=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C20H22F3N3O2/c1-13(11-27)14-6-8-15(9-7-14)19-25-24-18(26(19)2)12-28-17-5-3-4-16(10-17)20(21,22)23/h3-5,10-11,14-15H,1,6-9,12H2,2H3
InChIKeyZTSSQRCFOQLWIX-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal

2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal (PubChem CID 142544375) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal
PubChem CID142544375
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal
SMILESC=C(C=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C20H22F3N3O2/c1-13(11-27)14-6-8-15(9-7-14)19-25-24-18(26(19)2)12-28-17-5-3-4-16(10-17)20(21,22)23/h3-5,10-11,14-15H,1,6-9,12H2,2H3
InChIKeyZTSSQRCFOQLWIX-UHFFFAOYSA-N
XLogP4.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal?
The IUPAC name of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal (CID 142544375) is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal.
What is the SMILES notation for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal?
The canonical SMILES for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal is C=C(C=O)C1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal?
The InChIKey is ZTSSQRCFOQLWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(11-27)14-6-8-15(9-7-14)19-25-24-18(26(19)2)12-28-17-5-3-4-16(10-17)20(21,22)23/h3-5,10-11,14-15H,1,6-9,12H2,2H3.
What are the key properties of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal?
2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal has a molecular weight of 393.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]prop-2-enal is sourced from PubChem (CID 142544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).