[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C16H16FN5O4 — CID 18098986

IUPAC[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)N2CCNC2=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O4/c1-9(14(23)21-8-7-18-16(21)25)26-15(24)13-19-10(2)22(20-13)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,25)
InChIKeyHUDAOIBCHDBOKB-UHFFFAOYSA-N
MW361.33 g/mol
LogP0.81
Rot. Bonds4

About [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 18098986) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID18098986
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)N2CCNC2=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O4/c1-9(14(23)21-8-7-18-16(21)25)26-15(24)13-19-10(2)22(20-13)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,25)
InChIKeyHUDAOIBCHDBOKB-UHFFFAOYSA-N
XLogP0.81
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 18098986) is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OC(C)C(=O)N2CCNC2=O)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HUDAOIBCHDBOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c1-9(14(23)21-8-7-18-16(21)25)26-15(24)13-19-10(2)22(20-13)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,25).
What are the key properties of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 361.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).