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

C10H9N3O2S — CID 5370041

IUPAC6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(O)cc1
InChIInChI=1S/C10H9N3O2S/c14-7-3-1-6(2-4-7)5-8-9(15)11-10(16)13-12-8/h1-4,14H,5H2,(H2,11,13,15,16)
InChIKeyFHEOZBDBDVSFDR-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.12
Rot. Bonds2

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

6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 5370041) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID5370041
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(O)cc1
InChIInChI=1S/C10H9N3O2S/c14-7-3-1-6(2-4-7)5-8-9(15)11-10(16)13-12-8/h1-4,14H,5H2,(H2,11,13,15,16)
InChIKeyFHEOZBDBDVSFDR-UHFFFAOYSA-N
XLogP1.12
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.12
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)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 5370041) is 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1Cc1ccc(O)cc1.
What is the InChIKey of 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FHEOZBDBDVSFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-7-3-1-6(2-4-7)5-8-9(15)11-10(16)13-12-8/h1-4,14H,5H2,(H2,11,13,15,16).
What are the key properties of 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 235.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 5370041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).