6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H11N3OS — CID 71418263

IUPAC6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1CCc1ccccc1
InChIInChI=1S/C11H11N3OS/c15-10-9(13-14-11(16)12-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14,15,16)
InChIKeyNTZVNCBPMFWVTQ-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.61
Rot. Bonds3

About 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 71418263) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID71418263
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1CCc1ccccc1
InChIInChI=1S/C11H11N3OS/c15-10-9(13-14-11(16)12-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14,15,16)
InChIKeyNTZVNCBPMFWVTQ-UHFFFAOYSA-N
XLogP1.61
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 71418263) is 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1CCc1ccccc1.
What is the InChIKey of 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NTZVNCBPMFWVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-10-9(13-14-11(16)12-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14,15,16).
What are the key properties of 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 71418263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).