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

C11H8F3N5O4 — CID 1235241

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N5O4/c12-11(13,14)23-8-3-1-7(2-4-8)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyLFYAANHQVDJZRE-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.72
Rot. Bonds5

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 1235241) has the molecular formula C11H8F3N5O4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID1235241
Molecular FormulaC11H8F3N5O4
Molecular Weight331.21 g/mol
Exact Mass331.05
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N5O4/c12-11(13,14)23-8-3-1-7(2-4-8)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyLFYAANHQVDJZRE-UHFFFAOYSA-N
XLogP1.72
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[4-(4-methoxyphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 1474447
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
3-(1H-1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 1473640
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 52280989
N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188135
N-[4-(4-fluorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188136
N-[4-(4-fluorophenoxy)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 145966121
3-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 145978792
N-(4-methoxyphenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 5297255
N-methyl-4-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)oxy]aniline
CID 1249455
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519306
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 1235241) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is LFYAANHQVDJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O4/c12-11(13,14)23-8-3-1-7(2-4-8)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-[4-(trifluoromethoxy)phenyl]acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 331.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 1235241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).