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

C18H15N5OS — CID 71516082

IUPAC2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-c2nnc(SCc3ccncc3)n2Cc2ccco2)nc1
InChIInChI=1S/C18H15N5OS/c1-2-8-20-16(5-1)17-21-22-18(23(17)12-15-4-3-11-24-15)25-13-14-6-9-19-10-7-14/h1-11H,12-13H2
InChIKeyFTNIJYNEXUESNY-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.67
Rot. Bonds6

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

2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 71516082) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID71516082
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-c2nnc(SCc3ccncc3)n2Cc2ccco2)nc1
InChIInChI=1S/C18H15N5OS/c1-2-8-20-16(5-1)17-21-22-18(23(17)12-15-4-3-11-24-15)25-13-14-6-9-19-10-7-14/h1-11H,12-13H2
InChIKeyFTNIJYNEXUESNY-UHFFFAOYSA-N
XLogP3.67
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 71516082) is 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is c1ccc(-c2nnc(SCc3ccncc3)n2Cc2ccco2)nc1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FTNIJYNEXUESNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-2-8-20-16(5-1)17-21-22-18(23(17)12-15-4-3-11-24-15)25-13-14-6-9-19-10-7-14/h1-11H,12-13H2.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 349.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-ylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 71516082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).