3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole

C19H20BrN3O2S — CID 19640075

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OC(C)c2nnc(SCc3ccc(Br)cc3)n2C)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-13(25-17-10-8-16(24-3)9-11-17)18-21-22-19(23(18)2)26-12-14-4-6-15(20)7-5-14/h4-11,13H,12H2,1-3H3
InChIKeyHCOGQVBBCYOKLK-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.02
Rot. Bonds7

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

3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 19640075) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
PubChem CID19640075
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OC(C)c2nnc(SCc3ccc(Br)cc3)n2C)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-13(25-17-10-8-16(24-3)9-11-17)18-21-22-19(23(18)2)26-12-14-4-6-15(20)7-5-14/h4-11,13H,12H2,1-3H3
InChIKeyHCOGQVBBCYOKLK-UHFFFAOYSA-N
XLogP5.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-ethylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 4579896
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19637909
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19637910
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2974358
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43883608
ethyl 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637912
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19637865

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole (CID 19640075) is 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole is COc1ccc(OC(C)c2nnc(SCc3ccc(Br)cc3)n2C)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is HCOGQVBBCYOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-13(25-17-10-8-16(24-3)9-11-17)18-21-22-19(23(18)2)26-12-14-4-6-15(20)7-5-14/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 434.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19640075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).