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

C19H17BrFN3OS — CID 52889151

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C19H17BrFN3OS/c1-2-10-24-18(12-25-17-9-4-3-8-16(17)21)22-23-19(24)26-13-14-6-5-7-15(20)11-14/h2-9,11H,1,10,12-13H2
InChIKeyDUXSKGBIEWIDTJ-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.24
Rot. Bonds8

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

3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 52889151) has the molecular formula C19H17BrFN3OS and a molecular weight of 434.33 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID52889151
Molecular FormulaC19H17BrFN3OS
Molecular Weight434.33 g/mol
Exact Mass433.03
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C19H17BrFN3OS/c1-2-10-24-18(12-25-17-9-4-3-8-16(17)21)22-23-19(24)26-13-14-6-5-7-15(20)11-14/h2-9,11H,1,10,12-13H2
InChIKeyDUXSKGBIEWIDTJ-UHFFFAOYSA-N
XLogP5.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.24
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-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634131
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305289
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 37098613
6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55390297
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 52889151) is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccccc2F)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is DUXSKGBIEWIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3OS/c1-2-10-24-18(12-25-17-9-4-3-8-16(17)21)22-23-19(24)26-13-14-6-5-7-15(20)11-14/h2-9,11H,1,10,12-13H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 434.33 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 52889151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).