1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C21H29FN4OS — CID 40520965

IUPAC1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESC[C@@H](c1nnc(SCC(=O)C(C)(C)C)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H29FN4OS/c1-15(25-12-6-5-7-13-25)19-23-24-20(28-14-18(27)21(2,3)4)26(19)17-10-8-16(22)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/t15-/m0/s1
InChIKeyXGKFVSNPLDYGQT-HNNXBMFYSA-N
MW404.56 g/mol
LogP4.66
Rot. Bonds6

About 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 40520965) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID40520965
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESC[C@@H](c1nnc(SCC(=O)C(C)(C)C)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H29FN4OS/c1-15(25-12-6-5-7-13-25)19-23-24-20(28-14-18(27)21(2,3)4)26(19)17-10-8-16(22)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/t15-/m0/s1
InChIKeyXGKFVSNPLDYGQT-HNNXBMFYSA-N
XLogP4.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
N-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25386461
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40809703
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41271580
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25398594
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40891333

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 40520965) is 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is C[C@@H](c1nnc(SCC(=O)C(C)(C)C)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is XGKFVSNPLDYGQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-15(25-12-6-5-7-13-25)19-23-24-20(28-14-18(27)21(2,3)4)26(19)17-10-8-16(22)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 404.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 40520965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).