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

C13H11ClF3N5O4 — CID 90541476

IUPAC2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O
InChIInChI=1S/C13H11ClF3N5O4/c1-20-11(13(15,16)17)19-21(12(20)24)5-4-18-10(23)8-6-7(22(25)26)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,18,23)
InChIKeyGZJCGCYGEPSXMP-UHFFFAOYSA-N
MW393.71 g/mol
LogP1.59
Rot. Bonds5

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

2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide (PubChem CID 90541476) has the molecular formula C13H11ClF3N5O4 and a molecular weight of 393.71 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
PubChem CID90541476
Molecular FormulaC13H11ClF3N5O4
Molecular Weight393.71 g/mol
Exact Mass393.05
IUPAC Name2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O
InChIInChI=1S/C13H11ClF3N5O4/c1-20-11(13(15,16)17)19-21(12(20)24)5-4-18-10(23)8-6-7(22(25)26)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,18,23)
InChIKeyGZJCGCYGEPSXMP-UHFFFAOYSA-N
XLogP1.59
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 51.59
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'}

Analyze 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 90541504
2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
CID 121058927
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280413
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 90516068
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
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
3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 90541516

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide (CID 90541476) is 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide is Cn1c(C(F)(F)F)nn(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O.
What is the InChIKey of 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide?
The InChIKey is GZJCGCYGEPSXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O4/c1-20-11(13(15,16)17)19-21(12(20)24)5-4-18-10(23)8-6-7(22(25)26)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,18,23).
What are the key properties of 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide has a molecular weight of 393.71 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 90541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).