4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole

C10H5F5N4O2 — CID 171362997

IUPAC4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESO=[N+]([O-])c1ccc(-c2cn(C(F)(F)C(F)(F)F)nn2)cc1
InChIInChI=1S/C10H5F5N4O2/c11-9(12,13)10(14,15)18-5-8(16-17-18)6-1-3-7(4-2-6)19(20)21/h1-5H
InChIKeyBWBFRMPGAIGFHE-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.96
Rot. Bonds3

About 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole

4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 171362997) has the molecular formula C10H5F5N4O2 and a molecular weight of 308.17 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID171362997
Molecular FormulaC10H5F5N4O2
Molecular Weight308.17 g/mol
Exact Mass308.03
IUPAC Name4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESO=[N+]([O-])c1ccc(-c2cn(C(F)(F)C(F)(F)F)nn2)cc1
InChIInChI=1S/C10H5F5N4O2/c11-9(12,13)10(14,15)18-5-8(16-17-18)6-1-3-7(4-2-6)19(20)21/h1-5H
InChIKeyBWBFRMPGAIGFHE-UHFFFAOYSA-N
XLogP2.96
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole (CID 171362997) is 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole is O=[N+]([O-])c1ccc(-c2cn(C(F)(F)C(F)(F)F)nn2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is BWBFRMPGAIGFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N4O2/c11-9(12,13)10(14,15)18-5-8(16-17-18)6-1-3-7(4-2-6)19(20)21/h1-5H.
What are the key properties of 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole?
4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 308.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 171362997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).