2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C19H18N4O4S — CID 1258340

IUPAC2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4S/c1-2-22-18(12-27-16-9-4-3-5-10-16)20-21-19(22)28-13-17(24)14-7-6-8-15(11-14)23(25)26/h3-11H,2,12-13H2,1H3
InChIKeyADZYJHMZOKZOSJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.76
Rot. Bonds9

About 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1258340) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1258340
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4S/c1-2-22-18(12-27-16-9-4-3-5-10-16)20-21-19(22)28-13-17(24)14-7-6-8-15(11-14)23(25)26/h3-11H,2,12-13H2,1H3
InChIKeyADZYJHMZOKZOSJ-UHFFFAOYSA-N
XLogP3.76
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1258340) is 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is ADZYJHMZOKZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-22-18(12-27-16-9-4-3-5-10-16)20-21-19(22)28-13-17(24)14-7-6-8-15(11-14)23(25)26/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 398.44 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1258340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).