2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone

C16H18N4OS — CID 673638

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C16H18N4OS/c1-11-8-16(2,3)20(13-7-5-4-6-12(11)13)14(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyHZXSFAUJYDGYNX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.13
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone (PubChem CID 673638) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone
PubChem CID673638
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C16H18N4OS/c1-11-8-16(2,3)20(13-7-5-4-6-12(11)13)14(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyHZXSFAUJYDGYNX-UHFFFAOYSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone (CID 673638) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccccc21.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The InChIKey is HZXSFAUJYDGYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-8-16(2,3)20(13-7-5-4-6-12(11)13)14(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone has a molecular weight of 314.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1-yl)ethanone is sourced from PubChem (CID 673638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).