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

C15H20N4OS — CID 82523250

IUPAC1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESCCn1c2c(cc(-c3n[nH]c(=S)n3C(C)C)c1=O)CCC2
InChIInChI=1S/C15H20N4OS/c1-4-18-12-7-5-6-10(12)8-11(14(18)20)13-16-17-15(21)19(13)9(2)3/h8-9H,4-7H2,1-3H3,(H,17,21)
InChIKeyGMCAHAASXMUALU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.86
Rot. Bonds3

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

1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (PubChem CID 82523250) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
PubChem CID82523250
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESCCn1c2c(cc(-c3n[nH]c(=S)n3C(C)C)c1=O)CCC2
InChIInChI=1S/C15H20N4OS/c1-4-18-12-7-5-6-10(12)8-11(14(18)20)13-16-17-15(21)19(13)9(2)3/h8-9H,4-7H2,1-3H3,(H,17,21)
InChIKeyGMCAHAASXMUALU-UHFFFAOYSA-N
XLogP2.86
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522622
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-propyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523132
1-cyclopropyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522440
3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one
CID 112547546
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-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82526058
3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 82452246
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The IUPAC name of 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (CID 82523250) is 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is CCn1c2c(cc(-c3n[nH]c(=S)n3C(C)C)c1=O)CCC2.
What is the InChIKey of 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The InChIKey is GMCAHAASXMUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-18-12-7-5-6-10(12)8-11(14(18)20)13-16-17-15(21)19(13)9(2)3/h8-9H,4-7H2,1-3H3,(H,17,21).
What are the key properties of 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one has a molecular weight of 304.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 82523250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).