4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine

C23H18F6N4O3S — CID 2746472

IUPAC4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine
SMILESFC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1
InChIInChI=1S/C23H18F6N4O3S/c24-22(25,26)13-35-18-9-16(10-19(30-18)36-14-23(27,28)29)20-31-32-21(33(20)11-17-7-4-8-34-17)37-12-15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyRDWMVTBYFJVFNU-UHFFFAOYSA-N
MW544.48 g/mol
LogP6.16
Rot. Bonds10

About 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine

4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine (PubChem CID 2746472) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine
PubChem CID2746472
Molecular FormulaC23H18F6N4O3S
Molecular Weight544.48 g/mol
Exact Mass544.10
IUPAC Name4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine
SMILESFC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1
InChIInChI=1S/C23H18F6N4O3S/c24-22(25,26)13-35-18-9-16(10-19(30-18)36-14-23(27,28)29)20-31-32-21(33(20)11-17-7-4-8-34-17)37-12-15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyRDWMVTBYFJVFNU-UHFFFAOYSA-N
XLogP6.16
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine (CID 2746472) is 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine is FC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is RDWMVTBYFJVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-22(25,26)13-35-18-9-16(10-19(30-18)36-14-23(27,28)29)20-31-32-21(33(20)11-17-7-4-8-34-17)37-12-15-5-2-1-3-6-15/h1-10H,11-14H2.
What are the key properties of 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine?
4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 544.48 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 2746472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).