3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

C21H13Cl2F2N3S — CID 5036705

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H13Cl2F2N3S/c22-16-7-4-8-17(23)15(16)12-29-21-27-26-20(13-5-2-1-3-6-13)28(21)19-10-9-14(24)11-18(19)25/h1-11H,12H2
InChIKeyFJYBKQZSTPGSQZ-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.81
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 5036705) has the molecular formula C21H13Cl2F2N3S and a molecular weight of 448.33 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
PubChem CID5036705
Molecular FormulaC21H13Cl2F2N3S
Molecular Weight448.33 g/mol
Exact Mass447.02
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H13Cl2F2N3S/c22-16-7-4-8-17(23)15(16)12-29-21-27-26-20(13-5-2-1-3-6-13)28(21)19-10-9-14(24)11-18(19)25/h1-11H,12H2
InChIKeyFJYBKQZSTPGSQZ-UHFFFAOYSA-N
XLogP6.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2482368
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3680014
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8873789
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2588962
4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4579546
2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4636889
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2469543
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2418926
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3913682
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (CID 5036705) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is FJYBKQZSTPGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2N3S/c22-16-7-4-8-17(23)15(16)12-29-21-27-26-20(13-5-2-1-3-6-13)28(21)19-10-9-14(24)11-18(19)25/h1-11H,12H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 448.33 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 5036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).