2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C20H14F4N4S2 — CID 44620911

IUPAC2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F4N4S2/c21-14-7-6-13(16(10-14)20(22,23)24)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2
InChIKeyXOGVBSMKUGDSAF-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.90
Rot. Bonds6

About 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 44620911) has the molecular formula C20H14F4N4S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID44620911
Molecular FormulaC20H14F4N4S2
Molecular Weight450.49 g/mol
Exact Mass450.06
IUPAC Name2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F4N4S2/c21-14-7-6-13(16(10-14)20(22,23)24)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2
InChIKeyXOGVBSMKUGDSAF-UHFFFAOYSA-N
XLogP5.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 44620911) is 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XOGVBSMKUGDSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4S2/c21-14-7-6-13(16(10-14)20(22,23)24)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2.
What are the key properties of 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 450.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44620911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).