3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

C16H16BrN3O2S — CID 27929242

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C16H16BrN3O2S/c1-3-20-15(14-5-4-8-22-14)18-19-16(20)23-10-11-9-12(17)6-7-13(11)21-2/h4-9H,3,10H2,1-2H3
InChIKeyJWWDDCLUTQOURQ-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.62
Rot. Bonds6

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 27929242) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID27929242
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C16H16BrN3O2S/c1-3-20-15(14-5-4-8-22-14)18-19-16(20)23-10-11-9-12(17)6-7-13(11)21-2/h4-9H,3,10H2,1-2H3
InChIKeyJWWDDCLUTQOURQ-UHFFFAOYSA-N
XLogP4.62
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
CID 36750939
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 9469828
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 29383204
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (CID 27929242) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is CCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is JWWDDCLUTQOURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-3-20-15(14-5-4-8-22-14)18-19-16(20)23-10-11-9-12(17)6-7-13(11)21-2/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 394.29 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 27929242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).