2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one

C5H9N3OS — CID 100918433

IUPAC2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one
SMILESCC1=NN(C)C(S)NC1=O
InChIInChI=1S/C5H9N3OS/c1-3-4(9)6-5(10)8(2)7-3/h5,10H,1-2H3,(H,6,9)
InChIKeyDISQKXWOECSLDQ-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.36
Rot. Bonds

About 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one

2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one (PubChem CID 100918433) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one
PubChem CID100918433
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one
SMILESCC1=NN(C)C(S)NC1=O
InChIInChI=1S/C5H9N3OS/c1-3-4(9)6-5(10)8(2)7-3/h5,10H,1-2H3,(H,6,9)
InChIKeyDISQKXWOECSLDQ-UHFFFAOYSA-N
XLogP-0.36
TPSA44.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-Amino-6-methyl-3-thio-3,4-dihydro-1,2,4-triazin-5(2h)-one
CID 129855836
2,6-Dimethyl-3,4-dihydro-1,2,4-triazin-5-one
CID 12868414
6-methyl-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 21830759
2-Methyl-5-oxo-3-sulfanyl-3,4-dihydro-1,2,4-triazine-6-carboxamide
CID 88720930
6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 129214574
ethane;6-methyl-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 144213155

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one (CID 100918433) is 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one is CC1=NN(C)C(S)NC1=O.
What is the InChIKey of 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one?
The InChIKey is DISQKXWOECSLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-3-4(9)6-5(10)8(2)7-3/h5,10H,1-2H3,(H,6,9).
What are the key properties of 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one?
2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one has a molecular weight of 159.21 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-sulfanyl-3,4-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 100918433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).