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

C19H14Cl2N4OS — CID 44601470

IUPAC2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2
InChIKeyQDXGAJIGONMOCL-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.58
Rot. Bonds6

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

2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 44601470) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID44601470
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2
InChIKeyQDXGAJIGONMOCL-UHFFFAOYSA-N
XLogP5.58
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 44601470) is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QDXGAJIGONMOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 417.32 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44601470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).