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

C14H10N4O4S — CID 2062300

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O4S/c19-11(9-3-1-4-10(7-9)18(20)21)8-23-14-15-13(16-17-14)12-5-2-6-22-12/h1-7H,8H2,(H,15,16,17)
InChIKeyUZECJJMBCVKZRZ-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.95
Rot. Bonds6

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

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 2062300) has the molecular formula C14H10N4O4S and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID2062300
Molecular FormulaC14H10N4O4S
Molecular Weight330.32 g/mol
Exact Mass330.04
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O4S/c19-11(9-3-1-4-10(7-9)18(20)21)8-23-14-15-13(16-17-14)12-5-2-6-22-12/h1-7H,8H2,(H,15,16,17)
InChIKeyUZECJJMBCVKZRZ-UHFFFAOYSA-N
XLogP2.95
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 2062300) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is UZECJJMBCVKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S/c19-11(9-3-1-4-10(7-9)18(20)21)8-23-14-15-13(16-17-14)12-5-2-6-22-12/h1-7H,8H2,(H,15,16,17).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 330.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2062300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).