3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole

C19H18BrClFN3OS — CID 19640865

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Br)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H18BrClFN3OS/c1-3-25-18(12(2)26-17-8-7-15(22)10-16(17)21)23-24-19(25)27-11-13-5-4-6-14(20)9-13/h4-10,12H,3,11H2,1-2H3
InChIKeyAVZDRTUOVVXIGY-UHFFFAOYSA-N
MW470.80 g/mol
LogP6.29
Rot. Bonds7

About 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole (PubChem CID 19640865) has the molecular formula C19H18BrClFN3OS and a molecular weight of 470.80 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
PubChem CID19640865
Molecular FormulaC19H18BrClFN3OS
Molecular Weight470.80 g/mol
Exact Mass469.00
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Br)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H18BrClFN3OS/c1-3-25-18(12(2)26-17-8-7-15(22)10-16(17)21)23-24-19(25)27-11-13-5-4-6-14(20)9-13/h4-10,12H,3,11H2,1-2H3
InChIKeyAVZDRTUOVVXIGY-UHFFFAOYSA-N
XLogP6.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640763
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640767
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306251
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 17268569
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19640826
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306306
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole (CID 19640865) is 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2cccc(Br)c2)nnc1C(C)Oc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The InChIKey is AVZDRTUOVVXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClFN3OS/c1-3-25-18(12(2)26-17-8-7-15(22)10-16(17)21)23-24-19(25)27-11-13-5-4-6-14(20)9-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole has a molecular weight of 470.80 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19640865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).