2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

C22H24N4OS — CID 2874659

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C22H24N4OS/c1-21(2)14-22(3,16-9-5-4-6-10-16)17-11-7-8-12-18(17)26(21)19(27)13-28-20-23-15-24-25-20/h4-12,15H,13-14H2,1-3H3,(H,23,24,25)
InChIKeyZTKYNNYXODEYQV-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.42
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (PubChem CID 2874659) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
PubChem CID2874659
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C22H24N4OS/c1-21(2)14-22(3,16-9-5-4-6-10-16)17-11-7-8-12-18(17)26(21)19(27)13-28-20-23-15-24-25-20/h4-12,15H,13-14H2,1-3H3,(H,23,24,25)
InChIKeyZTKYNNYXODEYQV-UHFFFAOYSA-N
XLogP4.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.42
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-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (CID 2874659) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is CC1(c2ccccc2)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-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The InChIKey is ZTKYNNYXODEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-21(2)14-22(3,16-9-5-4-6-10-16)17-11-7-8-12-18(17)26(21)19(27)13-28-20-23-15-24-25-20/h4-12,15H,13-14H2,1-3H3,(H,23,24,25).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.42, 4 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-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2874659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).