1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide

C23H22N6O3S — CID 43837240

IUPAC1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3nc(C)c(Cc4cccc([N+](=O)[O-])c4)s3)c2C)cc1C
InChIInChI=1S/C23H22N6O3S/c1-13-8-9-18(10-14(13)2)28-16(4)21(26-27-28)22(30)25-23-24-15(3)20(33-23)12-17-6-5-7-19(11-17)29(31)32/h5-11H,12H2,1-4H3,(H,24,25,30)
InChIKeyWZWVYQNABMUROP-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.71
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide

1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide (PubChem CID 43837240) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
PubChem CID43837240
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3nc(C)c(Cc4cccc([N+](=O)[O-])c4)s3)c2C)cc1C
InChIInChI=1S/C23H22N6O3S/c1-13-8-9-18(10-14(13)2)28-16(4)21(26-27-28)22(30)25-23-24-15(3)20(33-23)12-17-6-5-7-19(11-17)29(31)32/h5-11H,12H2,1-4H3,(H,24,25,30)
InChIKeyWZWVYQNABMUROP-UHFFFAOYSA-N
XLogP4.71
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837274
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43837319
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837307
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 43837208
1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
CID 43837337
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
1-(3,4-dimethylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
CID 9151795

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide (CID 43837240) is 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)Nc3nc(C)c(Cc4cccc([N+](=O)[O-])c4)s3)c2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide?
The InChIKey is WZWVYQNABMUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-13-8-9-18(10-14(13)2)28-16(4)21(26-27-28)22(30)25-23-24-15(3)20(33-23)12-17-6-5-7-19(11-17)29(31)32/h5-11H,12H2,1-4H3,(H,24,25,30).
What are the key properties of 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide?
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 43837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).