3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C17H14BrClFN3OS — CID 17304792

IUPAC3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Br)cc2)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C17H14BrClFN3OS/c1-23-16(9-24-14-6-3-12(18)4-7-14)21-22-17(23)25-10-11-2-5-13(20)8-15(11)19/h2-8H,9-10H2,1H3
InChIKeyYWERSSTWRAAEOD-UHFFFAOYSA-N
MW442.74 g/mol
LogP5.24
Rot. Bonds6

About 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 17304792) has the molecular formula C17H14BrClFN3OS and a molecular weight of 442.74 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID17304792
Molecular FormulaC17H14BrClFN3OS
Molecular Weight442.74 g/mol
Exact Mass440.97
IUPAC Name3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Br)cc2)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C17H14BrClFN3OS/c1-23-16(9-24-14-6-3-12(18)4-7-14)21-22-17(23)25-10-11-2-5-13(20)8-15(11)19/h2-8H,9-10H2,1H3
InChIKeyYWERSSTWRAAEOD-UHFFFAOYSA-N
XLogP5.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 21165868
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 21166631
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176639
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 17304792) is 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(COc2ccc(Br)cc2)nnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YWERSSTWRAAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3OS/c1-23-16(9-24-14-6-3-12(18)4-7-14)21-22-17(23)25-10-11-2-5-13(20)8-15(11)19/h2-8H,9-10H2,1H3.
What are the key properties of 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 442.74 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17304792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).