methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C15H17FN4O3 — CID 137299282

IUPACmethyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C15H17FN4O3/c1-23-15(22)19-8-2-3-10(9-19)13-17-14(21)20(18-13)12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18,21)
InChIKeyYQGQCNWCWWHPEH-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.65
Rot. Bonds2

About methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 137299282) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID137299282
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Namemethyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C15H17FN4O3/c1-23-15(22)19-8-2-3-10(9-19)13-17-14(21)20(18-13)12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18,21)
InChIKeyYQGQCNWCWWHPEH-UHFFFAOYSA-N
XLogP1.65
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 137299282) is methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is YQGQCNWCWWHPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-23-15(22)19-8-2-3-10(9-19)13-17-14(21)20(18-13)12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18,21).
What are the key properties of methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137299282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).