2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H22N4O2S — CID 34226103

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)N2CCCc3cc(C)ccc32)cc1
InChIInChI=1S/C21H22N4O2S/c1-15-5-10-19-16(12-15)4-3-11-24(19)20(26)13-28-21-23-22-14-25(21)17-6-8-18(27-2)9-7-17/h5-10,12,14H,3-4,11,13H2,1-2H3
InChIKeyXSBROUSYUJFHMY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.66
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 34226103) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID34226103
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)N2CCCc3cc(C)ccc32)cc1
InChIInChI=1S/C21H22N4O2S/c1-15-5-10-19-16(12-15)4-3-11-24(19)20(26)13-28-21-23-22-14-25(21)17-6-8-18(27-2)9-7-17/h5-10,12,14H,3-4,11,13H2,1-2H3
InChIKeyXSBROUSYUJFHMY-UHFFFAOYSA-N
XLogP3.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 36540944
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159464
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 42042419
2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143675185
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762105
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 135093963
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 34226103) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1ccc(-n2cnnc2SCC(=O)N2CCCc3cc(C)ccc32)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is XSBROUSYUJFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-5-10-19-16(12-15)4-3-11-24(19)20(26)13-28-21-23-22-14-25(21)17-6-8-18(27-2)9-7-17/h5-10,12,14H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 34226103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).