propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate

C21H22ClFN4O4 — CID 154642180

IUPACpropan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O
InChIInChI=1S/C21H22ClFN4O4/c1-4-26-17(12-30-11-14-8-6-5-7-9-14)25-27(21(26)29)19-16(23)10-15(18(22)24-19)20(28)31-13(2)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyJBUVWYJRSRSCPQ-UHFFFAOYSA-N
MW448.88 g/mol
LogP3.52
Rot. Bonds8

About propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate

propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate (PubChem CID 154642180) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate
PubChem CID154642180
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Namepropan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O
InChIInChI=1S/C21H22ClFN4O4/c1-4-26-17(12-30-11-14-8-6-5-7-9-14)25-27(21(26)29)19-16(23)10-15(18(22)24-19)20(28)31-13(2)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyJBUVWYJRSRSCPQ-UHFFFAOYSA-N
XLogP3.52
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate (CID 154642180) is propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate is CCn1c(COCc2ccccc2)nn(-c2nc(Cl)c(C(=O)OC(C)C)cc2F)c1=O.
What is the InChIKey of propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate?
The InChIKey is JBUVWYJRSRSCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-4-26-17(12-30-11-14-8-6-5-7-9-14)25-27(21(26)29)19-16(23)10-15(18(22)24-19)20(28)31-13(2)3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate?
propan-2-yl 2-chloro-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate has a molecular weight of 448.88 g/mol, XLogP of 3.52, 8 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-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 154642180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).