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

C18H14N4OS — CID 647418

IUPAC4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESc1ccc(-n2c(SCc3ccncc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C18H14N4OS/c1-2-5-15(6-3-1)22-17(16-7-4-12-23-16)20-21-18(22)24-13-14-8-10-19-11-9-14/h1-12H,13H2
InChIKeyGEJJPSVVUSHNMK-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.21
Rot. Bonds5

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

4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 647418) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID647418
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESc1ccc(-n2c(SCc3ccncc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C18H14N4OS/c1-2-5-15(6-3-1)22-17(16-7-4-12-23-16)20-21-18(22)24-13-14-8-10-19-11-9-14/h1-12H,13H2
InChIKeyGEJJPSVVUSHNMK-UHFFFAOYSA-N
XLogP4.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 647418) is 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is c1ccc(-n2c(SCc3ccncc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is GEJJPSVVUSHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-2-5-15(6-3-1)22-17(16-7-4-12-23-16)20-21-18(22)24-13-14-8-10-19-11-9-14/h1-12H,13H2.
What are the key properties of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 334.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 647418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).