4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione

C16H16N4S — CID 82450325

IUPAC4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc2nc3c(c(-c4n[nH]c(=S)n4C)c2c1)CCC3
InChIInChI=1S/C16H16N4S/c1-9-6-7-13-11(8-9)14(10-4-3-5-12(10)17-13)15-18-19-16(21)20(15)2/h6-8H,3-5H2,1-2H3,(H,19,21)
InChIKeyRORBPADVGQVMJJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.49
Rot. Bonds1

About 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82450325) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82450325
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc2nc3c(c(-c4n[nH]c(=S)n4C)c2c1)CCC3
InChIInChI=1S/C16H16N4S/c1-9-6-7-13-11(8-9)14(10-4-3-5-12(10)17-13)15-18-19-16(21)20(15)2/h6-8H,3-5H2,1-2H3,(H,19,21)
InChIKeyRORBPADVGQVMJJ-UHFFFAOYSA-N
XLogP3.49
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

2-methyl-11-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
CID 122224204
7-methyl-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonitrile
CID 82450301
N-methyl-4-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1,3-thiazol-2-amine
CID 82450331
5-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1,3,4-thiadiazol-2-amine
CID 82450327
7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 752870
2-(7-methyl-1,2,3,4-tetrahydroacridin-9-yl)propan-2-ol
CID 82450358
N-[(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)methyl]ethanamine
CID 82450304
2-methyl-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63479722
propan-2-yl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16600366
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 4501616
N-[(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)methyl]butan-2-amine
CID 82450310
(3-methylphenyl)-(1,2,3,4-tetrahydroacridin-9-yl)methanone
CID 21239885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione (CID 82450325) is 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc2nc3c(c(-c4n[nH]c(=S)n4C)c2c1)CCC3.
What is the InChIKey of 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RORBPADVGQVMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-9-6-7-13-11(8-9)14(10-4-3-5-12(10)17-13)15-18-19-16(21)20(15)2/h6-8H,3-5H2,1-2H3,(H,19,21).
What are the key properties of 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 296.40 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82450325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).