2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C19H20N6O4S — CID 5024601

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O4S/c1-11-4-6-13(7-5-11)18-22-23-19(24(18)20)30-10-17(26)21-14-9-16(29-3)15(25(27)28)8-12(14)2/h4-9H,10,20H2,1-3H3,(H,21,26)
InChIKeyDADKLRFDKROWBP-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.92
Rot. Bonds7

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 5024601) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID5024601
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O4S/c1-11-4-6-13(7-5-11)18-22-23-19(24(18)20)30-10-17(26)21-14-9-16(29-3)15(25(27)28)8-12(14)2/h4-9H,10,20H2,1-3H3,(H,21,26)
InChIKeyDADKLRFDKROWBP-UHFFFAOYSA-N
XLogP2.92
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558414
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 3988533
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5176023
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 2617160
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 26917926
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3517202
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24571174
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2701616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 5024601) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is DADKLRFDKROWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-11-4-6-13(7-5-11)18-22-23-19(24(18)20)30-10-17(26)21-14-9-16(29-3)15(25(27)28)8-12(14)2/h4-9H,10,20H2,1-3H3,(H,21,26).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 428.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 5024601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).