2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile

C8H4F5N5 — CID 87604479

IUPAC2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)Cn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4F5N5/c9-7(10,8(11,12)13)6-16-4-18(17-6)3-5(1-14)2-15/h4-5H,3H2
InChIKeyBPHHSVUJQBXZDF-UHFFFAOYSA-N
MW265.15 g/mol
LogP1.60
Rot. Bonds3

About 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile

2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile (PubChem CID 87604479) has the molecular formula C8H4F5N5 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile
PubChem CID87604479
Molecular FormulaC8H4F5N5
Molecular Weight265.15 g/mol
Exact Mass265.04
IUPAC Name2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)Cn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4F5N5/c9-7(10,8(11,12)13)6-16-4-18(17-6)3-5(1-14)2-15/h4-5H,3H2
InChIKeyBPHHSVUJQBXZDF-UHFFFAOYSA-N
XLogP1.60
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 51.60
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 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile?
The IUPAC name of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile (CID 87604479) is 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile is N#CC(C#N)Cn1cnc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile?
The InChIKey is BPHHSVUJQBXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5N5/c9-7(10,8(11,12)13)6-16-4-18(17-6)3-5(1-14)2-15/h4-5H,3H2.
What are the key properties of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile?
2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile has a molecular weight of 265.15 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile is sourced from PubChem (CID 87604479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).