2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C19H11F2N5O2S — CID 31254654

IUPAC2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)nc1
InChIInChI=1S/C19H11F2N5O2S/c20-13-3-1-12(2-4-13)18-23-24-19(25(18)15-7-5-14(21)6-8-15)29-17-10-9-16(11-22-17)26(27)28/h1-11H
InChIKeyVAJJCVDNKNBMCI-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.67
Rot. Bonds5

About 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 31254654) has the molecular formula C19H11F2N5O2S and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID31254654
Molecular FormulaC19H11F2N5O2S
Molecular Weight411.39 g/mol
Exact Mass411.06
IUPAC Name2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)nc1
InChIInChI=1S/C19H11F2N5O2S/c20-13-3-1-12(2-4-13)18-23-24-19(25(18)15-7-5-14(21)6-8-15)29-17-10-9-16(11-22-17)26(27)28/h1-11H
InChIKeyVAJJCVDNKNBMCI-UHFFFAOYSA-N
XLogP4.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.67
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 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 31254654) is 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)nc1.
What is the InChIKey of 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is VAJJCVDNKNBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N5O2S/c20-13-3-1-12(2-4-13)18-23-24-19(25(18)15-7-5-14(21)6-8-15)29-17-10-9-16(11-22-17)26(27)28/h1-11H.
What are the key properties of 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 411.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 31254654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).