1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C10H6F2N4O3 — CID 60974663

IUPAC1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(F)cc1F
InChIInChI=1S/C10H6F2N4O3/c11-6-1-2-7(8(12)3-6)9(17)4-15-5-13-10(14-15)16(18)19/h1-3,5H,4H2
InChIKeyMRVUFVYAMYDWMI-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.35
Rot. Bonds4

About 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 60974663) has the molecular formula C10H6F2N4O3 and a molecular weight of 268.18 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID60974663
Molecular FormulaC10H6F2N4O3
Molecular Weight268.18 g/mol
Exact Mass268.04
IUPAC Name1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(F)cc1F
InChIInChI=1S/C10H6F2N4O3/c11-6-1-2-7(8(12)3-6)9(17)4-15-5-13-10(14-15)16(18)19/h1-3,5H,4H2
InChIKeyMRVUFVYAMYDWMI-UHFFFAOYSA-N
XLogP1.35
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 60974663) is 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is MRVUFVYAMYDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O3/c11-6-1-2-7(8(12)3-6)9(17)4-15-5-13-10(14-15)16(18)19/h1-3,5H,4H2.
What are the key properties of 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 268.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 60974663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).