3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one

C13H14N6OS — CID 54771795

IUPAC3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2ccc(C)nc21
InChIInChI=1S/C13H14N6OS/c1-3-18-6-9(12-16-17-13(21)19(12)14)10(20)8-5-4-7(2)15-11(8)18/h4-6H,3,14H2,1-2H3,(H,17,21)
InChIKeySIPWJUZGSUTBOI-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.36
Rot. Bonds2

About 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one

3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one (PubChem CID 54771795) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
PubChem CID54771795
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2ccc(C)nc21
InChIInChI=1S/C13H14N6OS/c1-3-18-6-9(12-16-17-13(21)19(12)14)10(20)8-5-4-7(2)15-11(8)18/h4-6H,3,14H2,1-2H3,(H,17,21)
InChIKeySIPWJUZGSUTBOI-UHFFFAOYSA-N
XLogP1.36
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one (CID 54771795) is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The canonical SMILES for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one is CCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2ccc(C)nc21.
What is the InChIKey of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The InChIKey is SIPWJUZGSUTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-3-18-6-9(12-16-17-13(21)19(12)14)10(20)8-5-4-7(2)15-11(8)18/h4-6H,3,14H2,1-2H3,(H,17,21).
What are the key properties of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one has a molecular weight of 302.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 54771795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).