6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H13N3O3S — CID 718456

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1OC
InChIInChI=1S/C12H13N3O3S/c1-17-9-4-3-7(6-10(9)18-2)5-8-11(16)13-12(19)15-14-8/h3-4,6H,5H2,1-2H3,(H2,13,15,16,19)
InChIKeyGPDRWOLGGUTHNC-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.44
Rot. Bonds4

About 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 718456) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID718456
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1OC
InChIInChI=1S/C12H13N3O3S/c1-17-9-4-3-7(6-10(9)18-2)5-8-11(16)13-12(19)15-14-8/h3-4,6H,5H2,1-2H3,(H2,13,15,16,19)
InChIKeyGPDRWOLGGUTHNC-UHFFFAOYSA-N
XLogP1.44
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 718456) is 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GPDRWOLGGUTHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-17-9-4-3-7(6-10(9)18-2)5-8-11(16)13-12(19)15-14-8/h3-4,6H,5H2,1-2H3,(H2,13,15,16,19).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 279.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 718456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).