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

C23H24N4OS — CID 2482316

IUPAC2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H24N4OS/c1-23(2,3)18-11-9-17(10-12-18)16-29-22-26-25-21(20-8-4-5-13-24-20)27(22)15-19-7-6-14-28-19/h4-14H,15-16H2,1-3H3
InChIKeyOKSJPILHDREZGI-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.57
Rot. Bonds6

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

2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 2482316) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID2482316
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H24N4OS/c1-23(2,3)18-11-9-17(10-12-18)16-29-22-26-25-21(20-8-4-5-13-24-20)27(22)15-19-7-6-14-28-19/h4-14H,15-16H2,1-3H3
InChIKeyOKSJPILHDREZGI-UHFFFAOYSA-N
XLogP5.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 2482316) is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is CC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OKSJPILHDREZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-23(2,3)18-11-9-17(10-12-18)16-29-22-26-25-21(20-8-4-5-13-24-20)27(22)15-19-7-6-14-28-19/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 404.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2482316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).