3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C11H12N4O3S — CID 136555771

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccnc(CSc2nncc(=O)[nH]2)c1OC
InChIInChI=1S/C11H12N4O3S/c1-17-8-3-4-12-7(10(8)18-2)6-19-11-14-9(16)5-13-15-11/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyPXCKVQRPBYITQL-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.87
Rot. Bonds5

About 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 136555771) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID136555771
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccnc(CSc2nncc(=O)[nH]2)c1OC
InChIInChI=1S/C11H12N4O3S/c1-17-8-3-4-12-7(10(8)18-2)6-19-11-14-9(16)5-13-15-11/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyPXCKVQRPBYITQL-UHFFFAOYSA-N
XLogP0.87
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 136555771) is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is COc1ccnc(CSc2nncc(=O)[nH]2)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PXCKVQRPBYITQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-17-8-3-4-12-7(10(8)18-2)6-19-11-14-9(16)5-13-15-11/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 280.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136555771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).