5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

C8H2F5N7O — CID 87803652

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H2F5N7O/c9-7(10,8(11,12)13)5-17-4(1-14)18-20(5)6(21)19-3-15-2-16-19/h2-3H
InChIKeyVFFHBSGBDNPAJU-UHFFFAOYSA-N
MW307.14 g/mol
LogP0.91
Rot. Bonds1

About 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 87803652) has the molecular formula C8H2F5N7O and a molecular weight of 307.14 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
PubChem CID87803652
Molecular FormulaC8H2F5N7O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H2F5N7O/c9-7(10,8(11,12)13)5-17-4(1-14)18-20(5)6(21)19-3-15-2-16-19/h2-3H
InChIKeyVFFHBSGBDNPAJU-UHFFFAOYSA-N
XLogP0.91
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (CID 87803652) is 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is N#Cc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is VFFHBSGBDNPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5N7O/c9-7(10,8(11,12)13)5-17-4(1-14)18-20(5)6(21)19-3-15-2-16-19/h2-3H.
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 307.14 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 87803652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).