3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine

C12H11F5N6 — CID 166291713

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine
SMILESFC(F)(F)C(F)(F)c1ccc(N2CCC[C@H]2c2ncn[nH]2)nn1
InChIInChI=1S/C12H11F5N6/c13-11(14,12(15,16)17)8-3-4-9(21-20-8)23-5-1-2-7(23)10-18-6-19-22-10/h3-4,6-7H,1-2,5H2,(H,18,19,22)/t7-/m0/s1
InChIKeyXBTAPNTYRGQYGA-ZETCQYMHSA-N
MW334.25 g/mol
LogP2.59
Rot. Bonds3

About 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine

3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine (PubChem CID 166291713) has the molecular formula C12H11F5N6 and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine
PubChem CID166291713
Molecular FormulaC12H11F5N6
Molecular Weight334.25 g/mol
Exact Mass334.10
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine
SMILESFC(F)(F)C(F)(F)c1ccc(N2CCC[C@H]2c2ncn[nH]2)nn1
InChIInChI=1S/C12H11F5N6/c13-11(14,12(15,16)17)8-3-4-9(21-20-8)23-5-1-2-7(23)10-18-6-19-22-10/h3-4,6-7H,1-2,5H2,(H,18,19,22)/t7-/m0/s1
InChIKeyXBTAPNTYRGQYGA-ZETCQYMHSA-N
XLogP2.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine (CID 166291713) is 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine is FC(F)(F)C(F)(F)c1ccc(N2CCC[C@H]2c2ncn[nH]2)nn1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine?
The InChIKey is XBTAPNTYRGQYGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F5N6/c13-11(14,12(15,16)17)8-3-4-9(21-20-8)23-5-1-2-7(23)10-18-6-19-22-10/h3-4,6-7H,1-2,5H2,(H,18,19,22)/t7-/m0/s1.
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine?
3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine has a molecular weight of 334.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine is sourced from PubChem (CID 166291713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).