5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde

C6H8N4OS — CID 142172614

IUPAC5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde
SMILESCNc1nc(SC)nnc1C=O
InChIInChI=1S/C6H8N4OS/c1-7-5-4(3-11)9-10-6(8-5)12-2/h3H,1-2H3,(H,7,8,10)
InChIKeyBELHQDXXELVFAF-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.45
Rot. Bonds3

About 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde

5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde (PubChem CID 142172614) has the molecular formula C6H8N4OS and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde.

Molecular Properties

Compound Name5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde
PubChem CID142172614
Molecular FormulaC6H8N4OS
Molecular Weight184.22 g/mol
Exact Mass184.04
IUPAC Name5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde
SMILESCNc1nc(SC)nnc1C=O
InChIInChI=1S/C6H8N4OS/c1-7-5-4(3-11)9-10-6(8-5)12-2/h3H,1-2H3,(H,7,8,10)
InChIKeyBELHQDXXELVFAF-UHFFFAOYSA-N
XLogP0.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde?
The IUPAC name of 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde (CID 142172614) is 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde.
What is the SMILES notation for 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde?
The canonical SMILES for 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde is CNc1nc(SC)nnc1C=O.
What is the InChIKey of 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde?
The InChIKey is BELHQDXXELVFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS/c1-7-5-4(3-11)9-10-6(8-5)12-2/h3H,1-2H3,(H,7,8,10).
What are the key properties of 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde?
5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde has a molecular weight of 184.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carbaldehyde is sourced from PubChem (CID 142172614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).