1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H31N5OS — CID 41119724

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C26H31N5OS/c1-18-9-10-22(16-19(18)2)31-25(21-11-13-27-14-12-21)28-29-26(31)33-17-24(32)30-15-5-7-20-6-3-4-8-23(20)30/h9-14,16,20,23H,3-8,15,17H2,1-2H3/t20-,23+/m1/s1
InChIKeyGFDYVLPWSAUZKC-OFNKIYASSA-N
MW461.64 g/mol
LogP5.22
Rot. Bonds5

About 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41119724) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID41119724
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C26H31N5OS/c1-18-9-10-22(16-19(18)2)31-25(21-11-13-27-14-12-21)28-29-26(31)33-17-24(32)30-15-5-7-20-6-3-4-8-23(20)30/h9-14,16,20,23H,3-8,15,17H2,1-2H3/t20-,23+/m1/s1
InChIKeyGFDYVLPWSAUZKC-OFNKIYASSA-N
XLogP5.22
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25408658
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41367970
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31995646
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8883020
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2365211
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 41119724) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GFDYVLPWSAUZKC-OFNKIYASSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-18-9-10-22(16-19(18)2)31-25(21-11-13-27-14-12-21)28-29-26(31)33-17-24(32)30-15-5-7-20-6-3-4-8-23(20)30/h9-14,16,20,23H,3-8,15,17H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 461.64 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).