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

C22H22N4OS — CID 44620920

IUPAC2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H22N4OS/c1-16(2)18-10-8-17(9-11-18)15-28-22-25-24-21(20-7-3-4-12-23-20)26(22)14-19-6-5-13-27-19/h3-13,16H,14-15H2,1-2H3
InChIKeyJSMCOFKNTOJQKQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.40
Rot. Bonds7

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

2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 44620920) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID44620920
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H22N4OS/c1-16(2)18-10-8-17(9-11-18)15-28-22-25-24-21(20-7-3-4-12-23-20)26(22)14-19-6-5-13-27-19/h3-13,16H,14-15H2,1-2H3
InChIKeyJSMCOFKNTOJQKQ-UHFFFAOYSA-N
XLogP5.40
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

2-[5-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263
2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
CID 46245532
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6956053
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
2-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
CID 1248803
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 90710045
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1034371
4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1421362
2-[[4-(furan-2-ylmethyl)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine
CID 46245533
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 44620920) is 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JSMCOFKNTOJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-16(2)18-10-8-17(9-11-18)15-28-22-25-24-21(20-7-3-4-12-23-20)26(22)14-19-6-5-13-27-19/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 390.51 g/mol, XLogP of 5.40, 7 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-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44620920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).