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

C17H16BrN3O2S — CID 36750939

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C17H16BrN3O2S/c1-3-8-21-16(15-5-4-9-23-15)19-20-17(21)24-11-12-10-13(18)6-7-14(12)22-2/h3-7,9-10H,1,8,11H2,2H3
InChIKeyRURQHMMIQBQGBV-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.79
Rot. Bonds7

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

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 36750939) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID36750939
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C17H16BrN3O2S/c1-3-8-21-16(15-5-4-9-23-15)19-20-17(21)24-11-12-10-13(18)6-7-14(12)22-2/h3-7,9-10H,1,8,11H2,2H3
InChIKeyRURQHMMIQBQGBV-UHFFFAOYSA-N
XLogP4.79
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 36750946
1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 1327803
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 37286084
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36750875
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3920319
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole (CID 36750939) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc(Br)ccc2OC)nnc1-c1ccco1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is RURQHMMIQBQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-3-8-21-16(15-5-4-9-23-15)19-20-17(21)24-11-12-10-13(18)6-7-14(12)22-2/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 406.31 g/mol, XLogP of 4.79, 7 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]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 36750939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).