N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

C17H11ClFN5O2S — CID 53387575

IUPACN-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H11ClFN5O2S/c18-17-15(23-27(25,26)14-4-2-13(19)3-5-14)7-12(8-20-17)11-1-6-16-22-21-10-24(16)9-11/h1-10,23H
InChIKeySTJNRLBCPHBSSZ-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.38
Rot. Bonds4

About N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53387575) has the molecular formula C17H11ClFN5O2S and a molecular weight of 403.83 g/mol. Its IUPAC name is N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53387575
Molecular FormulaC17H11ClFN5O2S
Molecular Weight403.83 g/mol
Exact Mass403.03
IUPAC NameN-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H11ClFN5O2S/c18-17-15(23-27(25,26)14-4-2-13(19)3-5-14)7-12(8-20-17)11-1-6-16-22-21-10-24(16)9-11/h1-10,23H
InChIKeySTJNRLBCPHBSSZ-UHFFFAOYSA-N
XLogP3.38
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53387575) is N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is STJNRLBCPHBSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2S/c18-17-15(23-27(25,26)14-4-2-13(19)3-5-14)7-12(8-20-17)11-1-6-16-22-21-10-24(16)9-11/h1-10,23H.
What are the key properties of N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 403.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53387575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).