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

C12H10F3N5O3 — CID 162534606

IUPACN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5O3/c1-18(9-4-2-8(3-5-9)12(13,14)15)10(21)6-19-7-16-11(17-19)20(22)23/h2-5,7H,6H2,1H3
InChIKeyLQOSVEYYDCNIQM-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.87
Rot. Bonds4

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

N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 162534606) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID162534606
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC NameN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5O3/c1-18(9-4-2-8(3-5-9)12(13,14)15)10(21)6-19-7-16-11(17-19)20(22)23/h2-5,7H,6H2,1H3
InChIKeyLQOSVEYYDCNIQM-UHFFFAOYSA-N
XLogP1.87
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.87
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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Related Compounds

1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
CID 56655652
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
2-[4-[2-(3-Nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 122195188
2-(3-Nitro-1H-1,2,4-triazol-1-YL)-N~1~-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 749657
4-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 757125
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 72155339

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 162534606) is N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is CN(C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LQOSVEYYDCNIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c1-18(9-4-2-8(3-5-9)12(13,14)15)10(21)6-19-7-16-11(17-19)20(22)23/h2-5,7H,6H2,1H3.
What are the key properties of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 329.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 162534606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).