2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H22N4OS — CID 44620927

IUPAC2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C22H22N4OS/c1-15-11-16(2)19(17(3)12-15)14-28-22-25-24-21(20-8-4-5-9-23-20)26(22)13-18-7-6-10-27-18/h4-12H,13-14H2,1-3H3
InChIKeyFTBCLYYXSASADP-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 44620927) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID44620927
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C22H22N4OS/c1-15-11-16(2)19(17(3)12-15)14-28-22-25-24-21(20-8-4-5-9-23-20)26(22)13-18-7-6-10-27-18/h4-12H,13-14H2,1-3H3
InChIKeyFTBCLYYXSASADP-UHFFFAOYSA-N
XLogP5.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 44620927) is 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FTBCLYYXSASADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-11-16(2)19(17(3)12-15)14-28-22-25-24-21(20-8-4-5-9-23-20)26(22)13-18-7-6-10-27-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 390.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-ylmethyl)-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44620927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).