3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole

C21H14ClF2N3S — CID 4311422

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C21H14ClF2N3S/c22-18-7-4-8-19(24)17(18)13-28-21-26-25-20(14-5-2-1-3-6-14)27(21)16-11-9-15(23)10-12-16/h1-12H,13H2
InChIKeyPRPAQHHKMASESG-UHFFFAOYSA-N
MW413.88 g/mol
LogP6.16
Rot. Bonds5

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 4311422) has the molecular formula C21H14ClF2N3S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
PubChem CID4311422
Molecular FormulaC21H14ClF2N3S
Molecular Weight413.88 g/mol
Exact Mass413.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C21H14ClF2N3S/c22-18-7-4-8-19(24)17(18)13-28-21-26-25-20(14-5-2-1-3-6-14)27(21)16-11-9-15(23)10-12-16/h1-12H,13H2
InChIKeyPRPAQHHKMASESG-UHFFFAOYSA-N
XLogP6.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 5000718
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
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-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole (CID 4311422) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is PRPAQHHKMASESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3S/c22-18-7-4-8-19(24)17(18)13-28-21-26-25-20(14-5-2-1-3-6-14)27(21)16-11-9-15(23)10-12-16/h1-12H,13H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 413.88 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 4311422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).