N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide

C20H17N5O3S — CID 108728149

IUPACN-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)nn23)c(C)c1
InChIInChI=1S/C20H17N5O3S/c1-11-4-6-15(12(2)8-11)17-10-29-20-22-19(23-24(17)20)21-18(26)14-5-7-16(25(27)28)13(3)9-14/h4-10H,1-3H3,(H,21,23,26)
InChIKeyZQZQREIYMFKFNF-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.54
Rot. Bonds4

About N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide

N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 108728149) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID108728149
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)nn23)c(C)c1
InChIInChI=1S/C20H17N5O3S/c1-11-4-6-15(12(2)8-11)17-10-29-20-22-19(23-24(17)20)21-18(26)14-5-7-16(25(27)28)13(3)9-14/h4-10H,1-3H3,(H,21,23,26)
InChIKeyZQZQREIYMFKFNF-UHFFFAOYSA-N
XLogP4.54
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.54
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 N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-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

3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
CID 108728180
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728212
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728181
4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727829
4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
CID 108728711
2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
CID 108728178
3,4-dimethyl-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108740491
2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751801
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808676
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108752111
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 108728721

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide (CID 108728149) is N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide is Cc1ccc(-c2csc3nc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)nn23)c(C)c1.
What is the InChIKey of N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is ZQZQREIYMFKFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-11-4-6-15(12(2)8-11)17-10-29-20-22-19(23-24(17)20)21-18(26)14-5-7-16(25(27)28)13(3)9-14/h4-10H,1-3H3,(H,21,23,26).
What are the key properties of N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 407.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 108728149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).