1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

C12H20N4O2S — CID 99961915

IUPAC1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H](c2nnc(CO)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-15-10(7-17)13-14-12(15)9-4-3-5-16(6-9)11(18)8-19-2/h9,17H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCTYPJCUZHMWQFI-SECBINFHSA-N
MW284.38 g/mol
LogP0.38
Rot. Bonds4

About 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 99961915) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID99961915
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H](c2nnc(CO)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-15-10(7-17)13-14-12(15)9-4-3-5-16(6-9)11(18)8-19-2/h9,17H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCTYPJCUZHMWQFI-SECBINFHSA-N
XLogP0.38
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

1-[4-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126448915
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 99951880
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 99991553
1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 118789789
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 125177127
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944
[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 126442602

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 99961915) is 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@@H](c2nnc(CO)n2C)C1.
What is the InChIKey of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is CTYPJCUZHMWQFI-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15-10(7-17)13-14-12(15)9-4-3-5-16(6-9)11(18)8-19-2/h9,17H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 284.38 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 99961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).