4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one

C11H12N4OS — CID 21277244

IUPAC4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCNn1c(SC)nnc(-c2ccccc2)c1=O
InChIInChI=1S/C11H12N4OS/c1-12-15-10(16)9(13-14-11(15)17-2)8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChIKeyPOHKWKUXSVMQRK-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.20
Rot. Bonds3

About 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one

4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one (PubChem CID 21277244) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
PubChem CID21277244
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCNn1c(SC)nnc(-c2ccccc2)c1=O
InChIInChI=1S/C11H12N4OS/c1-12-15-10(16)9(13-14-11(15)17-2)8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChIKeyPOHKWKUXSVMQRK-UHFFFAOYSA-N
XLogP1.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The IUPAC name of 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one (CID 21277244) is 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one is CNn1c(SC)nnc(-c2ccccc2)c1=O.
What is the InChIKey of 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The InChIKey is POHKWKUXSVMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-12-15-10(16)9(13-14-11(15)17-2)8-6-4-3-5-7-8/h3-7,12H,1-2H3.
What are the key properties of 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one has a molecular weight of 248.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one is sourced from PubChem (CID 21277244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).