3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C20H15FN4O3S — CID 1414822

IUPAC3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C20H15FN4O3S/c21-18-6-2-1-5-17(18)19-22-23-20(24(19)12-16-4-3-11-28-16)29-13-14-7-9-15(10-8-14)25(26)27/h1-11H,12-13H2
InChIKeyIZUUYJGCYFOOEL-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.93
Rot. Bonds7

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

3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1414822) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1414822
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C20H15FN4O3S/c21-18-6-2-1-5-17(18)19-22-23-20(24(19)12-16-4-3-11-28-16)29-13-14-7-9-15(10-8-14)25(26)27/h1-11H,12-13H2
InChIKeyIZUUYJGCYFOOEL-UHFFFAOYSA-N
XLogP4.93
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.93
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 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1414822) is 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IZUUYJGCYFOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c21-18-6-2-1-5-17(18)19-22-23-20(24(19)12-16-4-3-11-28-16)29-13-14-7-9-15(10-8-14)25(26)27/h1-11H,12-13H2.
What are the key properties of 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 410.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1414822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).