N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide

C20H21N5O3S — CID 8990489

IUPACN-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCc3ccccc3[N+](=O)[O-])n2C)cc1C
InChIInChI=1S/C20H21N5O3S/c1-13-8-9-16(10-14(13)2)21-19(26)11-18-22-23-20(24(18)3)29-12-15-6-4-5-7-17(15)25(27)28/h4-10H,11-12H2,1-3H3,(H,21,26)
InChIKeyKDRCFCSWCORRJG-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.81
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 8990489) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID8990489
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCc3ccccc3[N+](=O)[O-])n2C)cc1C
InChIInChI=1S/C20H21N5O3S/c1-13-8-9-16(10-14(13)2)21-19(26)11-18-22-23-20(24(18)3)29-12-15-6-4-5-7-17(15)25(27)28/h4-10H,11-12H2,1-3H3,(H,21,26)
InChIKeyKDRCFCSWCORRJG-UHFFFAOYSA-N
XLogP3.81
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.81
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

N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3135779
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4023167
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2223236
2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350430

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (CID 8990489) is N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is Cc1ccc(NC(=O)Cc2nnc(SCc3ccccc3[N+](=O)[O-])n2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KDRCFCSWCORRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-8-9-16(10-14(13)2)21-19(26)11-18-22-23-20(24(18)3)29-12-15-6-4-5-7-17(15)25(27)28/h4-10H,11-12H2,1-3H3,(H,21,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 8990489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).