3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

C20H19N5O5S — CID 46518464

IUPAC3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCn1c(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H19N5O5S/c1-24-19(17-12-29-15-8-4-5-9-16(15)30-17)22-23-20(24)31-11-10-18(26)21-13-6-2-3-7-14(13)25(27)28/h2-9,17H,10-12H2,1H3,(H,21,26)
InChIKeyBLCNHPSQBSUTEP-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.36
Rot. Bonds7

About 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 46518464) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID46518464
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCn1c(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H19N5O5S/c1-24-19(17-12-29-15-8-4-5-9-16(15)30-17)22-23-20(24)31-11-10-18(26)21-13-6-2-3-7-14(13)25(27)28/h2-9,17H,10-12H2,1H3,(H,21,26)
InChIKeyBLCNHPSQBSUTEP-UHFFFAOYSA-N
XLogP3.36
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.36
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

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 55322378
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 34504660
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29352075
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42902822
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55405000
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46632859
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46668963
4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 55399909
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468405

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (CID 46518464) is 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is Cn1c(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is BLCNHPSQBSUTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-24-19(17-12-29-15-8-4-5-9-16(15)30-17)22-23-20(24)31-11-10-18(26)21-13-6-2-3-7-14(13)25(27)28/h2-9,17H,10-12H2,1H3,(H,21,26).
What are the key properties of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 441.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 46518464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).