2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C11H8F3N5O3 — CID 749657

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)7-2-1-3-8(4-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyFLNLVLQTKILKIZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.84
Rot. Bonds4

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 749657) has the molecular formula C11H8F3N5O3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID749657
Molecular FormulaC11H8F3N5O3
Molecular Weight315.21 g/mol
Exact Mass315.06
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)7-2-1-3-8(4-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyFLNLVLQTKILKIZ-UHFFFAOYSA-N
XLogP1.84
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 749657) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FLNLVLQTKILKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3/c12-11(13,14)7-2-1-3-8(4-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 315.21 g/mol, XLogP of 1.84, 4 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).