3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one

C14H20N4O2S — CID 82524576

IUPAC3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCOCCn1c(-c2ccc(C(C)C)n(C)c2=O)n[nH]c1=S
InChIInChI=1S/C14H20N4O2S/c1-9(2)11-6-5-10(13(19)17(11)3)12-15-16-14(21)18(12)7-8-20-4/h5-6,9H,7-8H2,1-4H3,(H,16,21)
InChIKeyWWYSORQUUBLKOC-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.08
Rot. Bonds5

About 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one (PubChem CID 82524576) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
PubChem CID82524576
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCOCCn1c(-c2ccc(C(C)C)n(C)c2=O)n[nH]c1=S
InChIInChI=1S/C14H20N4O2S/c1-9(2)11-6-5-10(13(19)17(11)3)12-15-16-14(21)18(12)7-8-20-4/h5-6,9H,7-8H2,1-4H3,(H,16,21)
InChIKeyWWYSORQUUBLKOC-UHFFFAOYSA-N
XLogP2.08
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523315
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82524513
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
3-(2-amino-1,3-thiazol-4-yl)-1-(2-methoxyethyl)-6-propan-2-ylpyridin-2-one
CID 82524073
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one?
The IUPAC name of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one (CID 82524576) is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one is COCCn1c(-c2ccc(C(C)C)n(C)c2=O)n[nH]c1=S.
What is the InChIKey of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one?
The InChIKey is WWYSORQUUBLKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(2)11-6-5-10(13(19)17(11)3)12-15-16-14(21)18(12)7-8-20-4/h5-6,9H,7-8H2,1-4H3,(H,16,21).
What are the key properties of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one?
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one has a molecular weight of 308.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 82524576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).