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

C19H20BrN3O2S — CID 57475421

IUPAC3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1ccccc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-4-23-18(16-7-5-6-8-17(16)20)21-22-19(23)26-12-13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3
InChIKeyNCRIPJHEVGSKLF-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.04
Rot. Bonds7

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

3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 57475421) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID57475421
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1ccccc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-4-23-18(16-7-5-6-8-17(16)20)21-22-19(23)26-12-13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3
InChIKeyNCRIPJHEVGSKLF-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880445
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30103342
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6943888
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
CID 2768227
4-ethyl-3-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869
3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 57475319

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 57475421) is 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is NCRIPJHEVGSKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-4-23-18(16-7-5-6-8-17(16)20)21-22-19(23)26-12-13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 434.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 57475421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).