2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C23H21N5O4S — CID 3138217

IUPAC2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C
InChIInChI=1S/C23H21N5O4S/c1-15-7-9-18(28(30)31)12-20(15)24-22(29)14-33-23-26-25-21(27(23)2)13-32-19-10-8-16-5-3-4-6-17(16)11-19/h3-12H,13-14H2,1-2H3,(H,24,29)
InChIKeyWVPGSGGHSLKURN-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.49
Rot. Bonds8

About 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3138217) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID3138217
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C
InChIInChI=1S/C23H21N5O4S/c1-15-7-9-18(28(30)31)12-20(15)24-22(29)14-33-23-26-25-21(27(23)2)13-32-19-10-8-16-5-3-4-6-17(16)11-19/h3-12H,13-14H2,1-2H3,(H,24,29)
InChIKeyWVPGSGGHSLKURN-UHFFFAOYSA-N
XLogP4.49
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.49
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-(2,4-dimethylphenyl)-2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151748
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3138511
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126168967
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1073638
2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137603
4-methoxy-N-[2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3418705
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126364808
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126338640
2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 3143172
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19733418

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 3138217) is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is WVPGSGGHSLKURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-15-7-9-18(28(30)31)12-20(15)24-22(29)14-33-23-26-25-21(27(23)2)13-32-19-10-8-16-5-3-4-6-17(16)11-19/h3-12H,13-14H2,1-2H3,(H,24,29).
What are the key properties of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 463.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3138217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).