3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H8N4O3S — CID 86261584

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H8N4O3S/c15-9-5-11-13-10(12-9)18-6-7-1-3-8(4-2-7)14(16)17/h1-5H,6H2,(H,12,13,15)
InChIKeyGXXZWRCPHLTVCX-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.37
Rot. Bonds4

About 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 86261584) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID86261584
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H8N4O3S/c15-9-5-11-13-10(12-9)18-6-7-1-3-8(4-2-7)14(16)17/h1-5H,6H2,(H,12,13,15)
InChIKeyGXXZWRCPHLTVCX-UHFFFAOYSA-N
XLogP1.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.37
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 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 86261584) is 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is GXXZWRCPHLTVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c15-9-5-11-13-10(12-9)18-6-7-1-3-8(4-2-7)14(16)17/h1-5H,6H2,(H,12,13,15).
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 264.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 86261584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).