3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C16H13Br2N3OS — CID 19724981

IUPAC3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H13Br2N3OS/c1-2-8-21-15(13-6-7-14(18)22-13)19-20-16(21)23-10-11-4-3-5-12(17)9-11/h2-7,9H,1,8,10H2
InChIKeyWDOFHOCXNCWPIF-UHFFFAOYSA-N
MW455.18 g/mol
LogP5.54
Rot. Bonds6

About 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19724981) has the molecular formula C16H13Br2N3OS and a molecular weight of 455.18 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19724981
Molecular FormulaC16H13Br2N3OS
Molecular Weight455.18 g/mol
Exact Mass452.91
IUPAC Name3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H13Br2N3OS/c1-2-8-21-15(13-6-7-14(18)22-13)19-20-16(21)23-10-11-4-3-5-12(17)9-11/h2-7,9H,1,8,10H2
InChIKeyWDOFHOCXNCWPIF-UHFFFAOYSA-N
XLogP5.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724843
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724945
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19724979
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19724981) is 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is WDOFHOCXNCWPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3OS/c1-2-8-21-15(13-6-7-14(18)22-13)19-20-16(21)23-10-11-4-3-5-12(17)9-11/h2-7,9H,1,8,10H2.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 455.18 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19724981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).