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

C19H18N6O3S — CID 41160341

IUPAC2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(N2CCn3c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nnc32)cc1
InChIInChI=1S/C19H18N6O3S/c1-13-2-6-15(7-3-13)23-10-11-24-18(23)21-22-19(24)29-12-17(26)20-14-4-8-16(9-5-14)25(27)28/h2-9H,10-12H2,1H3,(H,20,26)
InChIKeyWIOAKBVYJRHODR-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.38
Rot. Bonds6

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

2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 41160341) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID41160341
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(N2CCn3c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nnc32)cc1
InChIInChI=1S/C19H18N6O3S/c1-13-2-6-15(7-3-13)23-10-11-24-18(23)21-22-19(24)29-12-17(26)20-14-4-8-16(9-5-14)25(27)28/h2-9H,10-12H2,1H3,(H,20,26)
InChIKeyWIOAKBVYJRHODR-UHFFFAOYSA-N
XLogP3.38
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.38
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

2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41160338
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-(3-nitrophenyl)acetamide
CID 41160253
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41160337
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-naphthalen-1-ylacetamide
CID 41160312
N-(2-methoxyphenyl)-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 41160326
7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160483
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138525
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-phenylethanone
CID 41160498

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 41160341) is 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1ccc(N2CCn3c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nnc32)cc1.
What is the InChIKey of 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is WIOAKBVYJRHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-13-2-6-15(7-3-13)23-10-11-24-18(23)21-22-19(24)29-12-17(26)20-14-4-8-16(9-5-14)25(27)28/h2-9H,10-12H2,1H3,(H,20,26).
What are the key properties of 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 410.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 41160341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).