2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C7H6F5N5O3 — CID 71425083

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F5N5O3/c8-6(9,7(10,11)12)2-13-4(18)1-16-3-14-5(15-16)17(19)20/h3H,1-2H2,(H,13,18)
InChIKeyDIVUMADSSXZEPH-UHFFFAOYSA-N
MW303.15 g/mol
LogP0.50
Rot. Bonds5

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 71425083) has the molecular formula C7H6F5N5O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID71425083
Molecular FormulaC7H6F5N5O3
Molecular Weight303.15 g/mol
Exact Mass303.04
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F5N5O3/c8-6(9,7(10,11)12)2-13-4(18)1-16-3-14-5(15-16)17(19)20/h3H,1-2H2,(H,13,18)
InChIKeyDIVUMADSSXZEPH-UHFFFAOYSA-N
XLogP0.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 71425083) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is DIVUMADSSXZEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5N5O3/c8-6(9,7(10,11)12)2-13-4(18)1-16-3-14-5(15-16)17(19)20/h3H,1-2H2,(H,13,18).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 303.15 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 71425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).