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

C13H17N5OS — CID 82522053

IUPAC1-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2
InChIInChI=1S/C13H17N5OS/c1-3-18-10-4-5-17(2)7-8(10)6-9(12(18)19)11-14-13(20)16-15-11/h6H,3-5,7H2,1-2H3,(H2,14,15,16,20)
InChIKeyGLCQPGAUVCYHQD-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.30
Rot. Bonds2

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

1-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 82522053) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-ethyl-6-methyl-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-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID82522053
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2
InChIInChI=1S/C13H17N5OS/c1-3-18-10-4-5-17(2)7-8(10)6-9(12(18)19)11-14-13(20)16-15-11/h6H,3-5,7H2,1-2H3,(H2,14,15,16,20)
InChIKeyGLCQPGAUVCYHQD-UHFFFAOYSA-N
XLogP1.30
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.30
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-ethyl-6-methyl-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-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 82522053) is 1-ethyl-6-methyl-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-ethyl-6-methyl-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-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is CCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2.
What is the InChIKey of 1-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is GLCQPGAUVCYHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-3-18-10-4-5-17(2)7-8(10)6-9(12(18)19)11-14-13(20)16-15-11/h6H,3-5,7H2,1-2H3,(H2,14,15,16,20).
What are the key properties of 1-ethyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
1-ethyl-6-methyl-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 291.38 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-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 82522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).