2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate

C12H13F3N4O3 — CID 47075729

IUPAC2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate
SMILESO=C(NCCCn1nc2ccccn2c1=O)OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)8-22-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-2,4,6H,3,5,7-8H2,(H,16,20)
InChIKeyXUHWGOOVJFWEAN-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.17
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate

2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate (PubChem CID 47075729) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate
PubChem CID47075729
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate
SMILESO=C(NCCCn1nc2ccccn2c1=O)OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)8-22-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-2,4,6H,3,5,7-8H2,(H,16,20)
InChIKeyXUHWGOOVJFWEAN-UHFFFAOYSA-N
XLogP1.17
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate (CID 47075729) is 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate is O=C(NCCCn1nc2ccccn2c1=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate?
The InChIKey is XUHWGOOVJFWEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)8-22-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-2,4,6H,3,5,7-8H2,(H,16,20).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate?
2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate has a molecular weight of 318.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamate is sourced from PubChem (CID 47075729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).