1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C22H23ClN4OS — CID 1129304

IUPAC1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C22H23ClN4OS/c1-21(2)13-22(3,15-8-10-16(23)11-9-15)17-6-4-5-7-18(17)27(21)19(28)12-29-20-24-14-25-26-20/h4-11,14H,12-13H2,1-3H3,(H,24,25,26)/t22-/m0/s1
InChIKeyUJRULAJRVQBIQM-QFIPXVFZSA-N
MW426.97 g/mol
LogP5.07
Rot. Bonds4

About 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 1129304) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID1129304
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C22H23ClN4OS/c1-21(2)13-22(3,15-8-10-16(23)11-9-15)17-6-4-5-7-18(17)27(21)19(28)12-29-20-24-14-25-26-20/h4-11,14H,12-13H2,1-3H3,(H,24,25,26)/t22-/m0/s1
InChIKeyUJRULAJRVQBIQM-QFIPXVFZSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
CID 3435348
1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1349679
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-phenylmethanone
CID 3124468
1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 3788442
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 3721009
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 42890172
2-(4-methylpiperazin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
CID 3761008
4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinoline
CID 162787257
(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 7122740
1-[2-oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 1224796
(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387437
2-morpholin-4-yl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
CID 2864971

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 1129304) is 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UJRULAJRVQBIQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-21(2)13-22(3,15-8-10-16(23)11-9-15)17-6-4-5-7-18(17)27(21)19(28)12-29-20-24-14-25-26-20/h4-11,14H,12-13H2,1-3H3,(H,24,25,26)/t22-/m0/s1.
What are the key properties of 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 426.97 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 1129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).