1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

C15H20N4OS — CID 82522622

IUPAC1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c(-c2cc3c(n(C)c2=O)CCCC3)n[nH]c1=S
InChIInChI=1S/C15H20N4OS/c1-3-8-19-13(16-17-15(19)21)11-9-10-6-4-5-7-12(10)18(2)14(11)20/h9H,3-8H2,1-2H3,(H,17,21)
InChIKeyXZRVMRAMDYNIEO-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.60
Rot. Bonds3

About 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522622) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522622
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c(-c2cc3c(n(C)c2=O)CCCC3)n[nH]c1=S
InChIInChI=1S/C15H20N4OS/c1-3-8-19-13(16-17-15(19)21)11-9-10-6-4-5-7-12(10)18(2)14(11)20/h9H,3-8H2,1-2H3,(H,17,21)
InChIKeyXZRVMRAMDYNIEO-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523315
1-cyclopropyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522440
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
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
1-propyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523132
4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 82452245
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one (CID 82522622) is 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is CCCn1c(-c2cc3c(n(C)c2=O)CCCC3)n[nH]c1=S.
What is the InChIKey of 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is XZRVMRAMDYNIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-8-19-13(16-17-15(19)21)11-9-10-6-4-5-7-12(10)18(2)14(11)20/h9H,3-8H2,1-2H3,(H,17,21).
What are the key properties of 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 304.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).