3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole

C20H25ClFN3O — CID 11428872

IUPAC3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C34CCC(CCF)(CC3)CC4)n2C)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O/c1-25-17(15-4-3-14(26-2)13-16(15)21)23-24-18(25)20-8-5-19(6-9-20,7-10-20)11-12-22/h3-4,13H,5-12H2,1-2H3
InChIKeyZXAAFCIXDRWROW-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.10
Rot. Bonds5

About 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole

3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole (PubChem CID 11428872) has the molecular formula C20H25ClFN3O and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
PubChem CID11428872
Molecular FormulaC20H25ClFN3O
Molecular Weight377.89 g/mol
Exact Mass377.17
IUPAC Name3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C34CCC(CCF)(CC3)CC4)n2C)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O/c1-25-17(15-4-3-14(26-2)13-16(15)21)23-24-18(25)20-8-5-19(6-9-20,7-10-20)11-12-22/h3-4,13H,5-12H2,1-2H3
InChIKeyZXAAFCIXDRWROW-UHFFFAOYSA-N
XLogP5.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole (CID 11428872) is 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(C34CCC(CCF)(CC3)CC4)n2C)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The InChIKey is ZXAAFCIXDRWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O/c1-25-17(15-4-3-14(26-2)13-16(15)21)23-24-18(25)20-8-5-19(6-9-20,7-10-20)11-12-22/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole has a molecular weight of 377.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 11428872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).