1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

C15H20N4OS — CID 82522333

IUPAC1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCCC2
InChIInChI=1S/C15H20N4OS/c1-3-9(2)19-12-7-5-4-6-10(12)8-11(14(19)20)13-16-15(21)18-17-13/h8-9H,3-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyFNLSPAJTNMWDCN-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.15
Rot. Bonds3

About 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522333) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522333
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCCC2
InChIInChI=1S/C15H20N4OS/c1-3-9(2)19-12-7-5-4-6-10(12)8-11(14(19)20)13-16-15(21)18-17-13/h8-9H,3-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyFNLSPAJTNMWDCN-UHFFFAOYSA-N
XLogP3.15
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 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) is 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is CCC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCCC2.
What is the InChIKey of 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is FNLSPAJTNMWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-9(2)19-12-7-5-4-6-10(12)8-11(14(19)20)13-16-15(21)18-17-13/h8-9H,3-7H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 304.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).