5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C18H25FN4O3S — CID 121117810

IUPAC5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn(C)c1=O
InChIInChI=1S/C18H25FN4O3S/c1-13(2)23-17(20-21(3)18(23)24)15-5-4-10-22(11-15)27(25,26)12-14-6-8-16(19)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3
InChIKeyRIZOZNAKPPBVLN-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.01
Rot. Bonds5

About 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121117810) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121117810
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn(C)c1=O
InChIInChI=1S/C18H25FN4O3S/c1-13(2)23-17(20-21(3)18(23)24)15-5-4-10-22(11-15)27(25,26)12-14-6-8-16(19)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3
InChIKeyRIZOZNAKPPBVLN-UHFFFAOYSA-N
XLogP2.01
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 121117810) is 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is RIZOZNAKPPBVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-13(2)23-17(20-21(3)18(23)24)15-5-4-10-22(11-15)27(25,26)12-14-6-8-16(19)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3.
What are the key properties of 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).