1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

C12H15N5OS — CID 82522089

IUPAC1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2C)C1
InChIInChI=1S/C12H15N5OS/c1-16-4-3-9-7(6-16)5-8(11(18)17(9)2)10-13-12(19)15-14-10/h5H,3-4,6H2,1-2H3,(H2,13,14,15,19)
InChIKeyNSOKNVSBQQEOME-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.82
Rot. Bonds1

About 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 82522089) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID82522089
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2C)C1
InChIInChI=1S/C12H15N5OS/c1-16-4-3-9-7(6-16)5-8(11(18)17(9)2)10-13-12(19)15-14-10/h5H,3-4,6H2,1-2H3,(H2,13,14,15,19)
InChIKeyNSOKNVSBQQEOME-UHFFFAOYSA-N
XLogP0.82
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.82
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 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 82522089) is 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is CN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2C)C1.
What is the InChIKey of 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is NSOKNVSBQQEOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-16-4-3-9-7(6-16)5-8(11(18)17(9)2)10-13-12(19)15-14-10/h5H,3-4,6H2,1-2H3,(H2,13,14,15,19).
What are the key properties of 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 277.35 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 82522089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).