(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate

C21H25ClN4O5 — CID 21340127

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate
SMILESCC(=O)n1c(CC(=O)OC2C(C)CC(C)CC2C)nnc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25ClN4O5/c1-11-7-12(2)20(13(3)8-11)31-19(28)10-18-23-24-21(25(18)14(4)27)15-5-6-16(22)17(9-15)26(29)30/h5-6,9,11-13,20H,7-8,10H2,1-4H3
InChIKeyOSIYQACJWFRKAE-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.32
Rot. Bonds5

About (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate

(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 21340127) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate
PubChem CID21340127
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate
SMILESCC(=O)n1c(CC(=O)OC2C(C)CC(C)CC2C)nnc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25ClN4O5/c1-11-7-12(2)20(13(3)8-11)31-19(28)10-18-23-24-21(25(18)14(4)27)15-5-6-16(22)17(9-15)26(29)30/h5-6,9,11-13,20H,7-8,10H2,1-4H3
InChIKeyOSIYQACJWFRKAE-UHFFFAOYSA-N
XLogP4.32
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate 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

[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
CID 20751825
[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium
CID 2315684
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712783
(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 17018550
4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 115394156
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 22983659
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751841

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate (CID 21340127) is (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate is CC(=O)n1c(CC(=O)OC2C(C)CC(C)CC2C)nnc1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is OSIYQACJWFRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5/c1-11-7-12(2)20(13(3)8-11)31-19(28)10-18-23-24-21(25(18)14(4)27)15-5-6-16(22)17(9-15)26(29)30/h5-6,9,11-13,20H,7-8,10H2,1-4H3.
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate?
(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 448.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 21340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).