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

C20H20N4OS — CID 651431

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1
InChIInChI=1S/C20H20N4OS/c1-23-19(16-9-3-2-4-10-16)21-22-20(23)26-14-18(25)24-13-7-11-15-8-5-6-12-17(15)24/h2-6,8-10,12H,7,11,13-14H2,1H3
InChIKeyWGLZAJMYJXKRRG-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.55
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 651431) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID651431
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1
InChIInChI=1S/C20H20N4OS/c1-23-19(16-9-3-2-4-10-16)21-22-20(23)26-14-18(25)24-13-7-11-15-8-5-6-12-17(15)24/h2-6,8-10,12H,7,11,13-14H2,1H3
InChIKeyWGLZAJMYJXKRRG-UHFFFAOYSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 651431) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WGLZAJMYJXKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-23-19(16-9-3-2-4-10-16)21-22-20(23)26-14-18(25)24-13-7-11-15-8-5-6-12-17(15)24/h2-6,8-10,12H,7,11,13-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 651431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).