2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one

C5H7N3O2S — CID 144868053

IUPAC2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCc1nn(CO)c(=O)[nH]c1=S
InChIInChI=1S/C5H7N3O2S/c1-3-4(11)6-5(10)8(2-9)7-3/h9H,2H2,1H3,(H,6,10,11)
InChIKeyHJCPYPOCISXGPG-UHFFFAOYSA-N
MW173.20 g/mol
LogP-0.44
Rot. Bonds1

About 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one

2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one (PubChem CID 144868053) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
PubChem CID144868053
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCc1nn(CO)c(=O)[nH]c1=S
InChIInChI=1S/C5H7N3O2S/c1-3-4(11)6-5(10)8(2-9)7-3/h9H,2H2,1H3,(H,6,10,11)
InChIKeyHJCPYPOCISXGPG-UHFFFAOYSA-N
XLogP-0.44
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one (CID 144868053) is 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one is Cc1nn(CO)c(=O)[nH]c1=S.
What is the InChIKey of 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The InChIKey is HJCPYPOCISXGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-3-4(11)6-5(10)8(2-9)7-3/h9H,2H2,1H3,(H,6,10,11).
What are the key properties of 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one has a molecular weight of 173.20 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 144868053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).