1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22N4OS — CID 41103939

IUPAC1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)N2c3ccccc3CC[C@@H]2C)n[nH]1
InChIInChI=1S/C17H22N4OS/c1-11(2)16-18-17(20-19-16)23-10-15(22)21-12(3)8-9-13-6-4-5-7-14(13)21/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/t12-/m0/s1
InChIKeyWMKUUGOCILEZEK-LBPRGKRZSA-N
MW330.46 g/mol
LogP3.39
Rot. Bonds4

About 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 41103939) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID41103939
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)N2c3ccccc3CC[C@@H]2C)n[nH]1
InChIInChI=1S/C17H22N4OS/c1-11(2)16-18-17(20-19-16)23-10-15(22)21-12(3)8-9-13-6-4-5-7-14(13)21/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/t12-/m0/s1
InChIKeyWMKUUGOCILEZEK-LBPRGKRZSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8010779
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78539339
2-(2,2-diphenylethylamino)-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 68967214
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46674775
2-[4-(difluoromethoxy)anilino]-1-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 34067089
N-methyl-N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17456548
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-methyl-4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 55627224
N-[3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 112765903
3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 17395940

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 41103939) is 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)N2c3ccccc3CC[C@@H]2C)n[nH]1.
What is the InChIKey of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WMKUUGOCILEZEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11(2)16-18-17(20-19-16)23-10-15(22)21-12(3)8-9-13-6-4-5-7-14(13)21/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 330.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 41103939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).