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

C22H19N5O3S — CID 5275176

IUPAC2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12
InChIInChI=1S/C22H19N5O3S/c1-2-20-24-25-22(26(20)18-13-7-9-15-8-3-4-10-16(15)18)31-14-21(28)23-17-11-5-6-12-19(17)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)
InChIKeySKSQKAGKJJGBTN-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.62
Rot. Bonds7

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

2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 5275176) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID5275176
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12
InChIInChI=1S/C22H19N5O3S/c1-2-20-24-25-22(26(20)18-13-7-9-15-8-3-4-10-16(15)18)31-14-21(28)23-17-11-5-6-12-19(17)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)
InChIKeySKSQKAGKJJGBTN-UHFFFAOYSA-N
XLogP4.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.62
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

2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19632122
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3138536
N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135251
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23767655
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140446
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3137074
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 5275176) is 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is CCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12.
What is the InChIKey of 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is SKSQKAGKJJGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-2-20-24-25-22(26(20)18-13-7-9-15-8-3-4-10-16(15)18)31-14-21(28)23-17-11-5-6-12-19(17)27(29)30/h3-13H,2,14H2,1H3,(H,23,28).
What are the key properties of 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).