2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine

C21H16ClF3N4OS — CID 46245535

IUPAC2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccc(Cl)c(C(F)(F)F)c3)nnc2-c2ccccn2)o1
InChIInChI=1S/C21H16ClF3N4OS/c1-13-5-7-15(30-13)11-29-19(18-4-2-3-9-26-18)27-28-20(29)31-12-14-6-8-17(22)16(10-14)21(23,24)25/h2-10H,11-12H2,1H3
InChIKeyXWIVEOAGFKYCAF-UHFFFAOYSA-N
MW464.90 g/mol
LogP6.25
Rot. Bonds6

About 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine

2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 46245535) has the molecular formula C21H16ClF3N4OS and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID46245535
Molecular FormulaC21H16ClF3N4OS
Molecular Weight464.90 g/mol
Exact Mass464.07
IUPAC Name2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccc(Cl)c(C(F)(F)F)c3)nnc2-c2ccccn2)o1
InChIInChI=1S/C21H16ClF3N4OS/c1-13-5-7-15(30-13)11-29-19(18-4-2-3-9-26-18)27-28-20(29)31-12-14-6-8-17(22)16(10-14)21(23,24)25/h2-10H,11-12H2,1H3
InChIKeyXWIVEOAGFKYCAF-UHFFFAOYSA-N
XLogP6.25
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (CID 46245535) is 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(Cn2c(SCc3ccc(Cl)c(C(F)(F)F)c3)nnc2-c2ccccn2)o1.
What is the InChIKey of 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XWIVEOAGFKYCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS/c1-13-5-7-15(30-13)11-29-19(18-4-2-3-9-26-18)27-28-20(29)31-12-14-6-8-17(22)16(10-14)21(23,24)25/h2-10H,11-12H2,1H3.
What are the key properties of 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 464.90 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 46245535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).