3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

C21H14BrF2N3S — CID 2482368

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H14BrF2N3S/c22-16-8-4-5-14(11-16)13-28-21-26-25-20(15-6-2-1-3-7-15)27(21)19-10-9-17(23)12-18(19)24/h1-12H,13H2
InChIKeyGXZMIMXMAZYSHR-UHFFFAOYSA-N
MW458.33 g/mol
LogP6.27
Rot. Bonds5

About 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 2482368) has the molecular formula C21H14BrF2N3S and a molecular weight of 458.33 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
PubChem CID2482368
Molecular FormulaC21H14BrF2N3S
Molecular Weight458.33 g/mol
Exact Mass457.01
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H14BrF2N3S/c22-16-8-4-5-14(11-16)13-28-21-26-25-20(15-6-2-1-3-7-15)27(21)19-10-9-17(23)12-18(19)24/h1-12H,13H2
InChIKeyGXZMIMXMAZYSHR-UHFFFAOYSA-N
XLogP6.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2469543
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8873789
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2418926
4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3680014
4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4579546
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2588962
2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4636889
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3913682
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
N-(tert-butylcarbamoyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2420013

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (CID 2482368) is 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is GXZMIMXMAZYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3S/c22-16-8-4-5-14(11-16)13-28-21-26-25-20(15-6-2-1-3-7-15)27(21)19-10-9-17(23)12-18(19)24/h1-12H,13H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 458.33 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2482368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).