4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C19H16N4OS — CID 46224991

IUPAC4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESc1ccc(Cn2c(SCc3ccncc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H16N4OS/c1-2-5-15(6-3-1)13-23-18(17-7-4-12-24-17)21-22-19(23)25-14-16-8-10-20-11-9-16/h1-12H,13-14H2
InChIKeyLKWXFOUQMVQORN-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.27
Rot. Bonds6

About 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 46224991) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID46224991
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESc1ccc(Cn2c(SCc3ccncc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H16N4OS/c1-2-5-15(6-3-1)13-23-18(17-7-4-12-24-17)21-22-19(23)25-14-16-8-10-20-11-9-16/h1-12H,13-14H2
InChIKeyLKWXFOUQMVQORN-UHFFFAOYSA-N
XLogP4.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 46224991) is 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is c1ccc(Cn2c(SCc3ccncc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is LKWXFOUQMVQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-2-5-15(6-3-1)13-23-18(17-7-4-12-24-17)21-22-19(23)25-14-16-8-10-20-11-9-16/h1-12H,13-14H2.
What are the key properties of 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 348.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 46224991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).