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

C22H19N5O3S2 — CID 24566147

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O3S2/c1-25(17-9-11-18(12-10-17)27(29)30)20(28)15-32-22-24-23-21(19-8-5-13-31-19)26(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyLSBVHGGMXFDQGR-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.72
Rot. Bonds8

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 24566147) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
PubChem CID24566147
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O3S2/c1-25(17-9-11-18(12-10-17)27(29)30)20(28)15-32-22-24-23-21(19-8-5-13-31-19)26(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyLSBVHGGMXFDQGR-UHFFFAOYSA-N
XLogP4.72
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
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

1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 55304454
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989221
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 42982906
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40781966
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (CID 24566147) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is CN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The InChIKey is LSBVHGGMXFDQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-25(17-9-11-18(12-10-17)27(29)30)20(28)15-32-22-24-23-21(19-8-5-13-31-19)26(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 465.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 24566147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).