2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C16H20N4OS — CID 136513251

IUPAC2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCSC(C(=O)N1CCC(c2ncn[nH]2)CC1)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-22-14(12-5-3-2-4-6-12)16(21)20-9-7-13(8-10-20)15-17-11-18-19-15/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19)
InChIKeyMLKWFAMEICZUKU-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.62
Rot. Bonds4

About 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 136513251) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID136513251
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCSC(C(=O)N1CCC(c2ncn[nH]2)CC1)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-22-14(12-5-3-2-4-6-12)16(21)20-9-7-13(8-10-20)15-17-11-18-19-15/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19)
InChIKeyMLKWFAMEICZUKU-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
N-(1-phenoxybutan-2-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512643
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96981455
1-[3-(methylamino)piperidin-1-yl]-2-methylsulfanyl-2-phenylethanone
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1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
CID 120817338
3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 90648217
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 110725800
N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995556
(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 126819382
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
N-(1-benzyl-2-oxo-3-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 136513251) is 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is CSC(C(=O)N1CCC(c2ncn[nH]2)CC1)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is MLKWFAMEICZUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-22-14(12-5-3-2-4-6-12)16(21)20-9-7-13(8-10-20)15-17-11-18-19-15/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19).
What are the key properties of 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 136513251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).