3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C21H15F2N5O2S2 — CID 2360445

IUPAC3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C21H15F2N5O2S2/c22-20(23)32-18-8-6-16(7-9-18)27-19(15-4-2-10-24-12-15)25-26-21(27)31-13-14-3-1-5-17(11-14)28(29)30/h1-12,20H,13H2
InChIKeyQQEWXBNXPLUYGO-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.84
Rot. Bonds8

About 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 2360445) has the molecular formula C21H15F2N5O2S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID2360445
Molecular FormulaC21H15F2N5O2S2
Molecular Weight471.51 g/mol
Exact Mass471.06
IUPAC Name3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C21H15F2N5O2S2/c22-20(23)32-18-8-6-16(7-9-18)27-19(15-4-2-10-24-12-15)25-26-21(27)31-13-14-3-1-5-17(11-14)28(29)30/h1-12,20H,13H2
InChIKeyQQEWXBNXPLUYGO-UHFFFAOYSA-N
XLogP5.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 2360445) is 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is O=[N+]([O-])c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QQEWXBNXPLUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2S2/c22-20(23)32-18-8-6-16(7-9-18)27-19(15-4-2-10-24-12-15)25-26-21(27)31-13-14-3-1-5-17(11-14)28(29)30/h1-12,20H,13H2.
What are the key properties of 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 471.51 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethylsulfanyl)phenyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2360445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).