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

C21H21FN4O2S — CID 2404615

IUPAC4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-19-9-5-4-8-18(19)20-23-24-21(25(20)16-6-2-1-3-7-16)29-14-15-10-12-17(13-11-15)26(27)28/h4-5,8-13,16H,1-3,6-7,14H2
InChIKeyWDAGYKHIFKMZSI-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.79
Rot. Bonds6

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

4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2404615) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2404615
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-19-9-5-4-8-18(19)20-23-24-21(25(20)16-6-2-1-3-7-16)29-14-15-10-12-17(13-11-15)26(27)28/h4-5,8-13,16H,1-3,6-7,14H2
InChIKeyWDAGYKHIFKMZSI-UHFFFAOYSA-N
XLogP5.79
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2404615) is 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is WDAGYKHIFKMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-19-9-5-4-8-18(19)20-23-24-21(25(20)16-6-2-1-3-7-16)29-14-15-10-12-17(13-11-15)26(27)28/h4-5,8-13,16H,1-3,6-7,14H2.
What are the key properties of 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 412.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2404615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).