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

C12H12N4O3S — CID 693014

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12N4O3S/c1-2-11-13-12(15-14-11)20-7-10(17)8-4-3-5-9(6-8)16(18)19/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyHZTSTDCCDVMERB-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.25
Rot. Bonds6

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 693014) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID693014
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12N4O3S/c1-2-11-13-12(15-14-11)20-7-10(17)8-4-3-5-9(6-8)16(18)19/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyHZTSTDCCDVMERB-UHFFFAOYSA-N
XLogP2.25
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 693014) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is CCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is HZTSTDCCDVMERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-2-11-13-12(15-14-11)20-7-10(17)8-4-3-5-9(6-8)16(18)19/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 292.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 693014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).