1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C12H16F4N4O2 — CID 90653545

IUPAC1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1nc(C2CCCN2C(=O)COCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C12H16F4N4O2/c1-7-17-10(19-18-7)8-3-2-4-20(8)9(21)5-22-6-12(15,16)11(13)14/h8,11H,2-6H2,1H3,(H,17,18,19)
InChIKeyKMEAYXIIZAFXGT-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 90653545) has the molecular formula C12H16F4N4O2 and a molecular weight of 324.28 g/mol. Its IUPAC name is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID90653545
Molecular FormulaC12H16F4N4O2
Molecular Weight324.28 g/mol
Exact Mass324.12
IUPAC Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1nc(C2CCCN2C(=O)COCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C12H16F4N4O2/c1-7-17-10(19-18-7)8-3-2-4-20(8)9(21)5-22-6-12(15,16)11(13)14/h8,11H,2-6H2,1H3,(H,17,18,19)
InChIKeyKMEAYXIIZAFXGT-UHFFFAOYSA-N
XLogP1.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 90653545) is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cc1nc(C2CCCN2C(=O)COCC(F)(F)C(F)F)n[nH]1.
What is the InChIKey of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is KMEAYXIIZAFXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O2/c1-7-17-10(19-18-7)8-3-2-4-20(8)9(21)5-22-6-12(15,16)11(13)14/h8,11H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 324.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 90653545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).