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

C4H7N3OS — CID 129214574

IUPAC6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCC1=NNC(S)NC1=O
InChIInChI=1S/C4H7N3OS/c1-2-3(8)5-4(9)7-6-2/h4,7,9H,1H3,(H,5,8)
InChIKeyYKKCDAKJIRPYNR-UHFFFAOYSA-N
MW145.19 g/mol
LogP-0.70
Rot. Bonds

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

6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (PubChem CID 129214574) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
PubChem CID129214574
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCC1=NNC(S)NC1=O
InChIInChI=1S/C4H7N3OS/c1-2-3(8)5-4(9)7-6-2/h4,7,9H,1H3,(H,5,8)
InChIKeyYKKCDAKJIRPYNR-UHFFFAOYSA-N
XLogP-0.70
TPSA53.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (CID 129214574) is 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is CC1=NNC(S)NC1=O.
What is the InChIKey of 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The InChIKey is YKKCDAKJIRPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS/c1-2-3(8)5-4(9)7-6-2/h4,7,9H,1H3,(H,5,8).
What are the key properties of 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one has a molecular weight of 145.19 g/mol, XLogP of -0.70, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 129214574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).