N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

C14H14F3N5O4 — CID 90541504

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H14F3N5O4/c1-20-12(14(15,16)17)19-21(13(20)24)7-6-18-11(23)8-9-2-4-10(5-3-9)22(25)26/h2-5H,6-8H2,1H3,(H,18,23)
InChIKeyZSCKYAIEMDBOHK-UHFFFAOYSA-N
MW373.29 g/mol
LogP0.87
Rot. Bonds6

About N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 90541504) has the molecular formula C14H14F3N5O4 and a molecular weight of 373.29 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
PubChem CID90541504
Molecular FormulaC14H14F3N5O4
Molecular Weight373.29 g/mol
Exact Mass373.10
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H14F3N5O4/c1-20-12(14(15,16)17)19-21(13(20)24)7-6-18-11(23)8-9-2-4-10(5-3-9)22(25)26/h2-5H,6-8H2,1H3,(H,18,23)
InChIKeyZSCKYAIEMDBOHK-UHFFFAOYSA-N
XLogP0.87
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 50.87
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

2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 71793278
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206
2-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
2-(4-chlorophenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078786
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121120319
5-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 90541394
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
CID 90541527
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (CID 90541504) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is ZSCKYAIEMDBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O4/c1-20-12(14(15,16)17)19-21(13(20)24)7-6-18-11(23)8-9-2-4-10(5-3-9)22(25)26/h2-5H,6-8H2,1H3,(H,18,23).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 373.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 90541504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).