3-methyl-1H-1,2,4-triazine-6-thione

C4H5N3S — CID 163633388

IUPAC3-methyl-1H-1,2,4-triazine-6-thione
SMILESCc1ncc(=S)[nH]n1
InChIInChI=1S/C4H5N3S/c1-3-5-2-4(8)7-6-3/h2H,1H3,(H,7,8)
InChIKeyHYAFVZWPBAPFDO-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.84
Rot. Bonds

About 3-methyl-1H-1,2,4-triazine-6-thione

3-methyl-1H-1,2,4-triazine-6-thione (PubChem CID 163633388) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-methyl-1H-1,2,4-triazine-6-thione.

Molecular Properties

Compound Name3-methyl-1H-1,2,4-triazine-6-thione
PubChem CID163633388
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name3-methyl-1H-1,2,4-triazine-6-thione
SMILESCc1ncc(=S)[nH]n1
InChIInChI=1S/C4H5N3S/c1-3-5-2-4(8)7-6-3/h2H,1H3,(H,7,8)
InChIKeyHYAFVZWPBAPFDO-UHFFFAOYSA-N
XLogP0.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-1H-1,2,4-triazine-6-thione?
The IUPAC name of 3-methyl-1H-1,2,4-triazine-6-thione (CID 163633388) is 3-methyl-1H-1,2,4-triazine-6-thione.
What is the SMILES notation for 3-methyl-1H-1,2,4-triazine-6-thione?
The canonical SMILES for 3-methyl-1H-1,2,4-triazine-6-thione is Cc1ncc(=S)[nH]n1.
What is the InChIKey of 3-methyl-1H-1,2,4-triazine-6-thione?
The InChIKey is HYAFVZWPBAPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c1-3-5-2-4(8)7-6-3/h2H,1H3,(H,7,8).
What are the key properties of 3-methyl-1H-1,2,4-triazine-6-thione?
3-methyl-1H-1,2,4-triazine-6-thione has a molecular weight of 127.17 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-1,2,4-triazine-6-thione is sourced from PubChem (CID 163633388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).