3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C19H19BrFN3OS — CID 19637933

IUPAC3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C19H19BrFN3OS/c1-3-24-18(13(2)25-17-10-6-15(20)7-11-17)22-23-19(24)26-12-14-4-8-16(21)9-5-14/h4-11,13H,3,12H2,1-2H3
InChIKeyPRIPFZLSQRIVQP-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.63
Rot. Bonds7

About 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19637933) has the molecular formula C19H19BrFN3OS and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19637933
Molecular FormulaC19H19BrFN3OS
Molecular Weight436.35 g/mol
Exact Mass435.04
IUPAC Name3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C19H19BrFN3OS/c1-3-24-18(13(2)25-17-10-6-15(20)7-11-17)22-23-19(24)26-12-14-4-8-16(21)9-5-14/h4-11,13H,3,12H2,1-2H3
InChIKeyPRIPFZLSQRIVQP-UHFFFAOYSA-N
XLogP5.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole
CID 19636213
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306306
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17269094
2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6466069
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 19637933) is 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is PRIPFZLSQRIVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3OS/c1-3-24-18(13(2)25-17-10-6-15(20)7-11-17)22-23-19(24)26-12-14-4-8-16(21)9-5-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 436.35 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).