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

C18H15N5OS — CID 653236

IUPAC3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIInChI=1S/C18H15N5OS/c1-4-14(10-19-7-1)13-25-18-22-21-17(15-5-2-8-20-11-15)23(18)12-16-6-3-9-24-16/h1-11H,12-13H2
InChIKeyURYCEUUOCZGBLL-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.67
Rot. Bonds6

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

3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 653236) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID653236
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIInChI=1S/C18H15N5OS/c1-4-14(10-19-7-1)13-25-18-22-21-17(15-5-2-8-20-11-15)23(18)12-16-6-3-9-24-16/h1-11H,12-13H2
InChIKeyURYCEUUOCZGBLL-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 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 653236) is 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is c1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is URYCEUUOCZGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-4-14(10-19-7-1)13-25-18-22-21-17(15-5-2-8-20-11-15)23(18)12-16-6-3-9-24-16/h1-11H,12-13H2.
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-(furan-2-ylmethyl)-5-(pyridin-3-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 3-[4-(furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 653236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).