[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C9H12F2N4O2 — CID 129268429

IUPAC[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](O)C(F)(F)C2)n[nH]1
InChIInChI=1S/C9H12F2N4O2/c1-5-12-7(14-13-5)8(17)15-3-2-6(16)9(10,11)4-15/h6,16H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyIHAJWIRUDMPFGI-LURJTMIESA-N
MW246.22 g/mol
LogP-0.04
Rot. Bonds1

About [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 129268429) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID129268429
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](O)C(F)(F)C2)n[nH]1
InChIInChI=1S/C9H12F2N4O2/c1-5-12-7(14-13-5)8(17)15-3-2-6(16)9(10,11)4-15/h6,16H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyIHAJWIRUDMPFGI-LURJTMIESA-N
XLogP-0.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 129268429) is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CC[C@H](O)C(F)(F)C2)n[nH]1.
What is the InChIKey of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is IHAJWIRUDMPFGI-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-5-12-7(14-13-5)8(17)15-3-2-6(16)9(10,11)4-15/h6,16H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 246.22 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 129268429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).