2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C24H16ClFN6O3S — CID 45355310

IUPAC2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H16ClFN6O3S/c1-14(22-28-29-23(35-22)15-10-12-16(13-11-15)32(33)34)36-24-30-27-21(17-6-2-3-7-18(17)25)31(24)20-9-5-4-8-19(20)26/h2-14H,1H3
InChIKeyTUMBISDAFHBJMV-UHFFFAOYSA-N
MW522.95 g/mol
LogP6.54
Rot. Bonds7

About 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 45355310) has the molecular formula C24H16ClFN6O3S and a molecular weight of 522.95 g/mol. Its IUPAC name is 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID45355310
Molecular FormulaC24H16ClFN6O3S
Molecular Weight522.95 g/mol
Exact Mass522.07
IUPAC Name2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H16ClFN6O3S/c1-14(22-28-29-23(35-22)15-10-12-16(13-11-15)32(33)34)36-24-30-27-21(17-6-2-3-7-18(17)25)31(24)20-9-5-4-8-19(20)26/h2-14H,1H3
InChIKeyTUMBISDAFHBJMV-UHFFFAOYSA-N
XLogP6.54
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 45355310) is 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is TUMBISDAFHBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O3S/c1-14(22-28-29-23(35-22)15-10-12-16(13-11-15)32(33)34)36-24-30-27-21(17-6-2-3-7-18(17)25)31(24)20-9-5-4-8-19(20)26/h2-14H,1H3.
What are the key properties of 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 522.95 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 45355310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).