4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C20H16N4O3S — CID 1417228

IUPAC4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O3S/c25-24(26)17-10-8-16(9-11-17)14-28-20-22-21-19(18-7-4-12-27-18)23(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyIDIUSVXNTOQCIL-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.79
Rot. Bonds7

About 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1417228) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1417228
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O3S/c25-24(26)17-10-8-16(9-11-17)14-28-20-22-21-19(18-7-4-12-27-18)23(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyIDIUSVXNTOQCIL-UHFFFAOYSA-N
XLogP4.79
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1417228) is 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IDIUSVXNTOQCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-24(26)17-10-8-16(9-11-17)14-28-20-22-21-19(18-7-4-12-27-18)23(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 392.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(furan-2-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1417228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).