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

C9H7N3O2S — CID 135653194

IUPAC6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(O)cc1
InChIInChI=1S/C9H7N3O2S/c13-6-3-1-5(2-4-6)7-8(14)10-9(15)12-11-7/h1-4,13H,(H2,10,12,14,15)
InChIKeySEAGTQXQXJNDNK-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.20
Rot. Bonds1

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

6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135653194) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135653194
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(O)cc1
InChIInChI=1S/C9H7N3O2S/c13-6-3-1-5(2-4-6)7-8(14)10-9(15)12-11-7/h1-4,13H,(H2,10,12,14,15)
InChIKeySEAGTQXQXJNDNK-UHFFFAOYSA-N
XLogP1.20
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135653194) is 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1-c1ccc(O)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is SEAGTQXQXJNDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-6-3-1-5(2-4-6)7-8(14)10-9(15)12-11-7/h1-4,13H,(H2,10,12,14,15).
What are the key properties of 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 221.24 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135653194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).