3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol

C19H23ClFN3O — CID 135540492

IUPAC3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccc(O)cc2Cl)nnc1C12CCC(CCF)(CC1)CC2
InChIInChI=1S/C19H23ClFN3O/c1-24-16(14-3-2-13(25)12-15(14)20)22-23-17(24)19-7-4-18(5-8-19,6-9-19)10-11-21/h2-3,12,25H,4-11H2,1H3
InChIKeyGAHUVLLBDSHOPF-UHFFFAOYSA-N
MW363.86 g/mol
LogP4.79
Rot. Bonds4

About 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol

3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 135540492) has the molecular formula C19H23ClFN3O and a molecular weight of 363.86 g/mol. Its IUPAC name is 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID135540492
Molecular FormulaC19H23ClFN3O
Molecular Weight363.86 g/mol
Exact Mass363.15
IUPAC Name3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccc(O)cc2Cl)nnc1C12CCC(CCF)(CC1)CC2
InChIInChI=1S/C19H23ClFN3O/c1-24-16(14-3-2-13(25)12-15(14)20)22-23-17(24)19-7-4-18(5-8-19,6-9-19)10-11-21/h2-3,12,25H,4-11H2,1H3
InChIKeyGAHUVLLBDSHOPF-UHFFFAOYSA-N
XLogP4.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (CID 135540492) is 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is Cn1c(-c2ccc(O)cc2Cl)nnc1C12CCC(CCF)(CC1)CC2.
What is the InChIKey of 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is GAHUVLLBDSHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O/c1-24-16(14-3-2-13(25)12-15(14)20)22-23-17(24)19-7-4-18(5-8-19,6-9-19)10-11-21/h2-3,12,25H,4-11H2,1H3.
What are the key properties of 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 363.86 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[4-(2-fluoroethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135540492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).