1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole

C9H5F8N5 — CID 141333388

IUPAC1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1ccnn1
InChIInChI=1S/C9H5F8N5/c1-21-6(22-3-2-18-20-22)4(8(12,13)14)5(19-21)7(10,11)9(15,16)17/h2-3H,1H3
InChIKeyLWFURRIRHHRVJB-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.67
Rot. Bonds2

About 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole

1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole (PubChem CID 141333388) has the molecular formula C9H5F8N5 and a molecular weight of 335.16 g/mol. Its IUPAC name is 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole.

Molecular Properties

Compound Name1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole
PubChem CID141333388
Molecular FormulaC9H5F8N5
Molecular Weight335.16 g/mol
Exact Mass335.04
IUPAC Name1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1ccnn1
InChIInChI=1S/C9H5F8N5/c1-21-6(22-3-2-18-20-22)4(8(12,13)14)5(19-21)7(10,11)9(15,16)17/h2-3H,1H3
InChIKeyLWFURRIRHHRVJB-UHFFFAOYSA-N
XLogP2.67
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.67
H-Bond Donors ≤ 50
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 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole?
The IUPAC name of 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole (CID 141333388) is 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole.
What is the SMILES notation for 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole?
The canonical SMILES for 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1ccnn1.
What is the InChIKey of 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole?
The InChIKey is LWFURRIRHHRVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F8N5/c1-21-6(22-3-2-18-20-22)4(8(12,13)14)5(19-21)7(10,11)9(15,16)17/h2-3H,1H3.
What are the key properties of 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole?
1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole has a molecular weight of 335.16 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole is sourced from PubChem (CID 141333388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).