3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one

C12H16N4OS — CID 82526969

IUPAC3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
SMILESCCCn1cccc(-c2n[nH]c(=S)n2CC)c1=O
InChIInChI=1S/C12H16N4OS/c1-3-7-15-8-5-6-9(11(15)17)10-13-14-12(18)16(10)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyAMUOWCQAZMSZMG-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.20
Rot. Bonds4

About 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one

3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one (PubChem CID 82526969) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one.

Molecular Properties

Compound Name3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
PubChem CID82526969
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
SMILESCCCn1cccc(-c2n[nH]c(=S)n2CC)c1=O
InChIInChI=1S/C12H16N4OS/c1-3-7-15-8-5-6-9(11(15)17)10-13-14-12(18)16(10)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyAMUOWCQAZMSZMG-UHFFFAOYSA-N
XLogP2.20
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one with MolForge

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Related Compounds

1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
4-ethyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82828906
2-ethyl-4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methylpyridazin-3-one
CID 82442747
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 2764919
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
ethane;3-methyl-1-propylpyridin-2-one
CID 177013538
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525259
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one?
The IUPAC name of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one (CID 82526969) is 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one.
What is the SMILES notation for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one?
The canonical SMILES for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one is CCCn1cccc(-c2n[nH]c(=S)n2CC)c1=O.
What is the InChIKey of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one?
The InChIKey is AMUOWCQAZMSZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-7-15-8-5-6-9(11(15)17)10-13-14-12(18)16(10)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,18).
What are the key properties of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one?
3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one is sourced from PubChem (CID 82526969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).