3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

C23H17FN6OS — CID 66562575

IUPAC3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESFc1cccc(Oc2ccc(-c3cnc(CSc4n[nH]c(-c5cccnc5)n4)[nH]3)cc2)c1
InChIInChI=1S/C23H17FN6OS/c24-17-4-1-5-19(11-17)31-18-8-6-15(7-9-18)20-13-26-21(27-20)14-32-23-28-22(29-30-23)16-3-2-10-25-12-16/h1-13H,14H2,(H,26,27)(H,28,29,30)
InChIKeyHLMLDFSPZHMQQQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.48
Rot. Bonds7

About 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 66562575) has the molecular formula C23H17FN6OS and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID66562575
Molecular FormulaC23H17FN6OS
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC Name3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESFc1cccc(Oc2ccc(-c3cnc(CSc4n[nH]c(-c5cccnc5)n4)[nH]3)cc2)c1
InChIInChI=1S/C23H17FN6OS/c24-17-4-1-5-19(11-17)31-18-8-6-15(7-9-18)20-13-26-21(27-20)14-32-23-28-22(29-30-23)16-3-2-10-25-12-16/h1-13H,14H2,(H,26,27)(H,28,29,30)
InChIKeyHLMLDFSPZHMQQQ-UHFFFAOYSA-N
XLogP5.48
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 66562575) is 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is Fc1cccc(Oc2ccc(-c3cnc(CSc4n[nH]c(-c5cccnc5)n4)[nH]3)cc2)c1.
What is the InChIKey of 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is HLMLDFSPZHMQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6OS/c24-17-4-1-5-19(11-17)31-18-8-6-15(7-9-18)20-13-26-21(27-20)14-32-23-28-22(29-30-23)16-3-2-10-25-12-16/h1-13H,14H2,(H,26,27)(H,28,29,30).
What are the key properties of 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 444.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[4-(3-fluorophenoxy)phenyl]-1H-imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 66562575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).