3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C14H24N4O3S — CID 95736561

IUPAC3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C14H24N4O3S/c1-12(2)9-22(20,21)7-5-14(19)17-6-3-4-13(8-17)18-11-15-10-16-18/h10-13H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyCALGORJJAWAKEG-CYBMUJFWSA-N
MW328.44 g/mol
LogP0.90
Rot. Bonds6

About 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95736561) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95736561
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C14H24N4O3S/c1-12(2)9-22(20,21)7-5-14(19)17-6-3-4-13(8-17)18-11-15-10-16-18/h10-13H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyCALGORJJAWAKEG-CYBMUJFWSA-N
XLogP0.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Methylsulfonylethyl)-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56802818
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 72142724
N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
CID 91796403
1-Piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one
CID 47075894
1-(ethylsulfonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine
CID 49618639
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 49618652
2-Butylsulfanyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53606415
3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 56254006
1-(3-Methylsulfonylpropyl)-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56802732
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61111482
(4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708860

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 95736561) is 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)CCC(=O)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is CALGORJJAWAKEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-12(2)9-22(20,21)7-5-14(19)17-6-3-4-13(8-17)18-11-15-10-16-18/h10-13H,3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 328.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95736561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).