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

C17H15BrFN3OS — CID 16599744

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2Br)nnc1-c1ccoc1C
InChIInChI=1S/C17H15BrFN3OS/c1-3-7-22-16(14-6-8-23-11(14)2)20-21-17(22)24-10-12-4-5-13(19)9-15(12)18/h3-6,8-9H,1,7,10H2,2H3
InChIKeyPIRKHDSOMQSORN-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.23
Rot. Bonds6

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

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 16599744) has the molecular formula C17H15BrFN3OS and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID16599744
Molecular FormulaC17H15BrFN3OS
Molecular Weight408.30 g/mol
Exact Mass407.01
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2Br)nnc1-c1ccoc1C
InChIInChI=1S/C17H15BrFN3OS/c1-3-7-22-16(14-6-8-23-11(14)2)20-21-17(22)24-10-12-4-5-13(19)9-15(12)18/h3-6,8-9H,1,7,10H2,2H3
InChIKeyPIRKHDSOMQSORN-UHFFFAOYSA-N
XLogP5.23
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.23
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-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
N-(2,4-difluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2419810
4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27203770
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 25463956
3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9439763
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60593231
3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60585581
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 16599744) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(F)cc2Br)nnc1-c1ccoc1C.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PIRKHDSOMQSORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3OS/c1-3-7-22-16(14-6-8-23-11(14)2)20-21-17(22)24-10-12-4-5-13(19)9-15(12)18/h3-6,8-9H,1,7,10H2,2H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 408.30 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 16599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).