3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

C14H18N4O2S — CID 82523315

About 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (PubChem CID 82523315) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
• PubChem CID: 82523315
• Molecular Formula: C14H18N4O2S
• Molecular Weight: 306.39 g/mol
• Exact Mass: 306.12
• IUPAC Name: 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
• SMILES: COCCn1c(-c2cc3c(n(C)c2=O)CCC3)n[nH]c1=S
• InChI: InChI=1S/C14H18N4O2S/c1-17-11-5-3-4-9(11)8-10(13(17)19)12-15-16-14(21)18(12)6-7-20-2/h8H,3-7H2,1-2H3,(H,16,21)
• InChIKey: FKMPHULSJKBQLT-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.39
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?

The IUPAC name of 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) is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.

What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?

The canonical SMILES for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is COCCn1c(-c2cc3c(n(C)c2=O)CCC3)n[nH]c1=S.

What is the InChIKey of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?

The InChIKey is FKMPHULSJKBQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17-11-5-3-4-9(11)8-10(13(17)19)12-15-16-14(21)18(12)6-7-20-2/h8H,3-7H2,1-2H3,(H,16,21).

What are the key properties of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one has a molecular weight of 306.39 g/mol, XLogP of 1.44, 4 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-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 82523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).