methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C10H5ClF5N3O2 — CID 105393688

IUPACmethyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C(F)(F)C(F)(F)F)n2c1
InChIInChI=1S/C10H5ClF5N3O2/c1-21-7(20)4-2-5(11)6-17-18-8(19(6)3-4)9(12,13)10(14,15)16/h2-3H,1H3
InChIKeyWWZQNILHACQJQF-UHFFFAOYSA-N
MW329.61 g/mol
LogP2.82
Rot. Bonds2

About methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 105393688) has the molecular formula C10H5ClF5N3O2 and a molecular weight of 329.61 g/mol. Its IUPAC name is methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID105393688
Molecular FormulaC10H5ClF5N3O2
Molecular Weight329.61 g/mol
Exact Mass329.00
IUPAC Namemethyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C(F)(F)C(F)(F)F)n2c1
InChIInChI=1S/C10H5ClF5N3O2/c1-21-7(20)4-2-5(11)6-17-18-8(19(6)3-4)9(12,13)10(14,15)16/h2-3H,1H3
InChIKeyWWZQNILHACQJQF-UHFFFAOYSA-N
XLogP2.82
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 105393688) is methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(C(F)(F)C(F)(F)F)n2c1.
What is the InChIKey of methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is WWZQNILHACQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5N3O2/c1-21-7(20)4-2-5(11)6-17-18-8(19(6)3-4)9(12,13)10(14,15)16/h2-3H,1H3.
What are the key properties of methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 329.61 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 105393688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).