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

C12H15N5OS — CID 82521700

IUPAC6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCCN1CCc2[nH]c(=O)c(-c3nc(=S)[nH][nH]3)cc2C1
InChIInChI=1S/C12H15N5OS/c1-2-17-4-3-9-7(6-17)5-8(11(18)13-9)10-14-12(19)16-15-10/h5H,2-4,6H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyZMFXOQYVZFMUHB-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.20
Rot. Bonds2

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

6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (PubChem CID 82521700) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
PubChem CID82521700
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCCN1CCc2[nH]c(=O)c(-c3nc(=S)[nH][nH]3)cc2C1
InChIInChI=1S/C12H15N5OS/c1-2-17-4-3-9-7(6-17)5-8(11(18)13-9)10-14-12(19)16-15-10/h5H,2-4,6H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyZMFXOQYVZFMUHB-UHFFFAOYSA-N
XLogP1.20
TPSA80.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523253
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521693
3-amino-7-ethyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
CID 18943505
1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522333
1-cyclopropyl-6-methyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521958
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82452409
6-benzyl-3-(5-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 135710995
6-benzyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 15282143
1-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-N-methylmethanamine
CID 82452375
6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one
CID 54682898

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (CID 82521700) is 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is CCN1CCc2[nH]c(=O)c(-c3nc(=S)[nH][nH]3)cc2C1.
What is the InChIKey of 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The InChIKey is ZMFXOQYVZFMUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-2-17-4-3-9-7(6-17)5-8(11(18)13-9)10-14-12(19)16-15-10/h5H,2-4,6H2,1H3,(H,13,18)(H2,14,15,16,19).
What are the key properties of 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one has a molecular weight of 277.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 82521700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).