6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one

C15H18N4O4S — CID 20539985

IUPAC6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS(=O)(=O)c3ncn[nH]3)ccc2N1
InChIInChI=1S/C15H18N4O4S/c20-14-6-3-11-9-12(4-5-13(11)18-14)23-7-1-2-8-24(21,22)15-16-10-17-19-15/h4-5,9-10H,1-3,6-8H2,(H,18,20)(H,16,17,19)
InChIKeyFVUKDXHYNQZQLA-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.32
Rot. Bonds7

About 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20539985) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID20539985
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS(=O)(=O)c3ncn[nH]3)ccc2N1
InChIInChI=1S/C15H18N4O4S/c20-14-6-3-11-9-12(4-5-13(11)18-14)23-7-1-2-8-24(21,22)15-16-10-17-19-15/h4-5,9-10H,1-3,6-8H2,(H,18,20)(H,16,17,19)
InChIKeyFVUKDXHYNQZQLA-UHFFFAOYSA-N
XLogP1.32
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 70558157
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614
6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 20539985) is 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCS(=O)(=O)c3ncn[nH]3)ccc2N1.
What is the InChIKey of 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FVUKDXHYNQZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c20-14-6-3-11-9-12(4-5-13(11)18-14)23-7-1-2-8-24(21,22)15-16-10-17-19-15/h4-5,9-10H,1-3,6-8H2,(H,18,20)(H,16,17,19).
What are the key properties of 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 350.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20539985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).