4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide

C6H5F5N4O — CID 169094234

IUPAC4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-15-2-13-14-4(15)3(12)16/h2H,1H2,(H2,12,16)
InChIKeyRMYSIYSKNBXGLE-UHFFFAOYSA-N
MW244.12 g/mol
LogP0.57
Rot. Bonds3

About 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide

4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 169094234) has the molecular formula C6H5F5N4O and a molecular weight of 244.12 g/mol. Its IUPAC name is 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide
PubChem CID169094234
Molecular FormulaC6H5F5N4O
Molecular Weight244.12 g/mol
Exact Mass244.04
IUPAC Name4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-15-2-13-14-4(15)3(12)16/h2H,1H2,(H2,12,16)
InChIKeyRMYSIYSKNBXGLE-UHFFFAOYSA-N
XLogP0.57
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetamide
CID 54067350
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 67183316
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carbohydrazide
CID 140550095
1-[(2,2-Difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxamide
CID 150815057
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole-3-carboxamide
CID 159716903
N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 175726607
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175864468
2-(1,1-Difluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 175864486
2-(2,2-Difluoroethyl)-1,2,4-triazole-3-carboxamide
CID 175864494
2-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 175864509
2-(3-Fluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175864546
2-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole-3-carboxamide
CID 175864550

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide (CID 169094234) is 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nncn1CC(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RMYSIYSKNBXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-15-2-13-14-4(15)3(12)16/h2H,1H2,(H2,12,16).
What are the key properties of 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide?
4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 244.12 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 169094234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).