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

C14H19N5OS — CID 82521631

IUPAC1,6-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2CC)C1
InChIInChI=1S/C14H19N5OS/c1-3-18-6-5-11-9(8-18)7-10(13(20)19(11)4-2)12-15-14(21)17-16-12/h7H,3-6,8H2,1-2H3,(H2,15,16,17,21)
InChIKeySXMAGROCBRZPHI-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.69
Rot. Bonds3

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

1,6-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 82521631) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1,6-diethyl-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-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID82521631
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name1,6-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2CC)C1
InChIInChI=1S/C14H19N5OS/c1-3-18-6-5-11-9(8-18)7-10(13(20)19(11)4-2)12-15-14(21)17-16-12/h7H,3-6,8H2,1-2H3,(H2,15,16,17,21)
InChIKeySXMAGROCBRZPHI-UHFFFAOYSA-N
XLogP1.69
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.69
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-diethyl-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-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 82521631) is 1,6-diethyl-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-diethyl-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-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is CCN1CCc2c(cc(-c3nc(=S)[nH][nH]3)c(=O)n2CC)C1.
What is the InChIKey of 1,6-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is SXMAGROCBRZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-18-6-5-11-9(8-18)7-10(13(20)19(11)4-2)12-15-14(21)17-16-12/h7H,3-6,8H2,1-2H3,(H2,15,16,17,21).
What are the key properties of 1,6-diethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
1,6-diethyl-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 305.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diethyl-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 82521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).