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

C21H20N4OS — CID 78764608

IUPAC3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIInChI=1S/C21H20N4OS/c1-15-7-8-16(2)18(11-15)14-27-21-24-23-20(17-5-3-9-22-12-17)25(21)13-19-6-4-10-26-19/h3-12H,13-14H2,1-2H3
InChIKeyGWQOAJQJIOCYLE-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.89
Rot. Bonds6

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

3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 78764608) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID78764608
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIInChI=1S/C21H20N4OS/c1-15-7-8-16(2)18(11-15)14-27-21-24-23-20(17-5-3-9-22-12-17)25(21)13-19-6-4-10-26-19/h3-12H,13-14H2,1-2H3
InChIKeyGWQOAJQJIOCYLE-UHFFFAOYSA-N
XLogP4.89
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 29320174
3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785744
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
3-[4-(furan-2-ylmethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78764591
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360733
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580623
2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8580635
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 78764606

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 78764608) is 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GWQOAJQJIOCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-7-8-16(2)18(11-15)14-27-21-24-23-20(17-5-3-9-22-12-17)25(21)13-19-6-4-10-26-19/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 376.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 78764608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).