3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole

C17H11F6N3S — CID 4522913

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole
SMILESFc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N3S/c18-12-4-1-10(2-5-12)8-26-15(17(21,22)23)24-25-16(26)27-9-11-3-6-13(19)14(20)7-11/h1-7H,8-9H2
InChIKeyPQOUZWOKJVLDLB-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.05
Rot. Bonds5

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

3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 4522913) has the molecular formula C17H11F6N3S and a molecular weight of 403.35 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID4522913
Molecular FormulaC17H11F6N3S
Molecular Weight403.35 g/mol
Exact Mass403.06
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole
SMILESFc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N3S/c18-12-4-1-10(2-5-12)8-26-15(17(21,22)23)24-25-16(26)27-9-11-3-6-13(19)14(20)7-11/h1-7H,8-9H2
InChIKeyPQOUZWOKJVLDLB-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole (CID 4522913) is 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole is Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PQOUZWOKJVLDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3S/c18-12-4-1-10(2-5-12)8-26-15(17(21,22)23)24-25-16(26)27-9-11-3-6-13(19)14(20)7-11/h1-7H,8-9H2.
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole?
3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 403.35 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]-4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 4522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).