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

C19H15BrN4OS — CID 663290

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESBrc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H15BrN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2
InChIKeyLUJCSBDPIKBOMN-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.04
Rot. Bonds6

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

2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 663290) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID663290
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESBrc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H15BrN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2
InChIKeyLUJCSBDPIKBOMN-UHFFFAOYSA-N
XLogP5.04
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 663290) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LUJCSBDPIKBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 427.33 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 663290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).