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

C18H20F3N3O2 — CID 138485086

IUPAC4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C=O)CC1
InChIInChI=1S/C18H20F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3
InChIKeyDQOWQJYBIZKOAL-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.89
Rot. Bonds5

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

4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde (PubChem CID 138485086) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde
PubChem CID138485086
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C=O)CC1
InChIInChI=1S/C18H20F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3
InChIKeyDQOWQJYBIZKOAL-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde (CID 138485086) is 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C=O)CC1.
What is the InChIKey of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde?
The InChIKey is DQOWQJYBIZKOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3.
What are the key properties of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde?
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde has a molecular weight of 367.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 138485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).