propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate

C22H22ClFN4O4 — CID 154642282

IUPACpropan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
SMILESC=CCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O
InChIInChI=1S/C22H22ClFN4O4/c1-4-10-27-18(13-31-12-15-8-6-5-7-9-15)26-28(22(27)30)20-17(24)11-16(19(23)25-20)21(29)32-14(2)3/h4-9,11,14H,1,10,12-13H2,2-3H3
InChIKeyMGPLEPABZLTIHX-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.69
Rot. Bonds9

About propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate

propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate (PubChem CID 154642282) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
PubChem CID154642282
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Namepropan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
SMILESC=CCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O
InChIInChI=1S/C22H22ClFN4O4/c1-4-10-27-18(13-31-12-15-8-6-5-7-9-15)26-28(22(27)30)20-17(24)11-16(19(23)25-20)21(29)32-14(2)3/h4-9,11,14H,1,10,12-13H2,2-3H3
InChIKeyMGPLEPABZLTIHX-UHFFFAOYSA-N
XLogP3.69
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-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 propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate (CID 154642282) is propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate is C=CCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O.
What is the InChIKey of propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The InChIKey is MGPLEPABZLTIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-4-10-27-18(13-31-12-15-8-6-5-7-9-15)26-28(22(27)30)20-17(24)11-16(19(23)25-20)21(29)32-14(2)3/h4-9,11,14H,1,10,12-13H2,2-3H3.
What are the key properties of propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 460.89 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-fluoro-6-[5-oxo-3-(phenylmethoxymethyl)-4-prop-2-enyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 154642282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).