2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C19H18N6O4S — CID 41160253

IUPAC2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(N2CCn3c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nnc32)cc1
InChIInChI=1S/C19H18N6O4S/c1-29-16-7-5-14(6-8-16)23-9-10-24-18(23)21-22-19(24)30-12-17(26)20-13-3-2-4-15(11-13)25(27)28/h2-8,11H,9-10,12H2,1H3,(H,20,26)
InChIKeyIELKLRVCNJIVQA-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.08
Rot. Bonds7

About 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 41160253) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID41160253
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(N2CCn3c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nnc32)cc1
InChIInChI=1S/C19H18N6O4S/c1-29-16-7-5-14(6-8-16)23-9-10-24-18(23)21-22-19(24)30-12-17(26)20-13-3-2-4-15(11-13)25(27)28/h2-8,11H,9-10,12H2,1H3,(H,20,26)
InChIKeyIELKLRVCNJIVQA-UHFFFAOYSA-N
XLogP3.08
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-(3,5-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 27476164
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41160341
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7813612
N-(3-acetamidophenyl)-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 41160346
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 27532492
N-(2,4-difluorophenyl)-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 18569973
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41160337
7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160483
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 27443439
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 41160269

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 41160253) is 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is COc1ccc(N2CCn3c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nnc32)cc1.
What is the InChIKey of 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is IELKLRVCNJIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-29-16-7-5-14(6-8-16)23-9-10-24-18(23)21-22-19(24)30-12-17(26)20-13-3-2-4-15(11-13)25(27)28/h2-8,11H,9-10,12H2,1H3,(H,20,26).
What are the key properties of 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 426.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 41160253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).