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

C23H18N4OS — CID 46245522

IUPAC2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-c2nnc(SCc3ccc4ccccc4c3)n2Cc2ccco2)nc1
InChIInChI=1S/C23H18N4OS/c1-2-7-19-14-17(10-11-18(19)6-1)16-29-23-26-25-22(21-9-3-4-12-24-21)27(23)15-20-8-5-13-28-20/h1-14H,15-16H2
InChIKeyHUQKFJKBLOCVCF-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.43
Rot. Bonds6

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

2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 46245522) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID46245522
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-c2nnc(SCc3ccc4ccccc4c3)n2Cc2ccco2)nc1
InChIInChI=1S/C23H18N4OS/c1-2-7-19-14-17(10-11-18(19)6-1)16-29-23-26-25-22(21-9-3-4-12-24-21)27(23)15-20-8-5-13-28-20/h1-14H,15-16H2
InChIKeyHUQKFJKBLOCVCF-UHFFFAOYSA-N
XLogP5.43
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 46245522) is 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is c1ccc(-c2nnc(SCc3ccc4ccccc4c3)n2Cc2ccco2)nc1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HUQKFJKBLOCVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-7-19-14-17(10-11-18(19)6-1)16-29-23-26-25-22(21-9-3-4-12-24-21)27(23)15-20-8-5-13-28-20/h1-14H,15-16H2.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 398.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-ylmethyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 46245522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).