1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H20FN5OS — CID 1155024

IUPAC1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C20H20FN5OS/c1-13-3-4-15-11-16(21)5-6-17(15)26(13)18(27)12-28-20-24-23-19(25(20)2)14-7-9-22-10-8-14/h5-11,13H,3-4,12H2,1-2H3/t13-/m1/s1
InChIKeyJZTIBEMIABIGNZ-CYBMUJFWSA-N
MW397.48 g/mol
LogP3.48
Rot. Bonds4

About 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1155024) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1155024
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C20H20FN5OS/c1-13-3-4-15-11-16(21)5-6-17(15)26(13)18(27)12-28-20-24-23-19(25(20)2)14-7-9-22-10-8-14/h5-11,13H,3-4,12H2,1-2H3/t13-/m1/s1
InChIKeyJZTIBEMIABIGNZ-CYBMUJFWSA-N
XLogP3.48
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451289
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404450
2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 6404364
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8676107
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
CID 4107945
N-(2-chloro-4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694810
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1155024) is 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JZTIBEMIABIGNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-13-3-4-15-11-16(21)5-6-17(15)26(13)18(27)12-28-20-24-23-19(25(20)2)14-7-9-22-10-8-14/h5-11,13H,3-4,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1155024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).