1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine

C17H23FN4O2S — CID 91914726

IUPAC1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
SMILESCC(C)c1nncn1C1CCN(S(=O)(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C17H23FN4O2S/c1-13(2)17-20-19-12-22(17)15-7-9-21(10-8-15)25(23,24)11-14-5-3-4-6-16(14)18/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyBOFBNRBDIOURJK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.71
Rot. Bonds5

About 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine

1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91914726) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
PubChem CID91914726
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
SMILESCC(C)c1nncn1C1CCN(S(=O)(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C17H23FN4O2S/c1-13(2)17-20-19-12-22(17)15-7-9-21(10-8-15)25(23,24)11-14-5-3-4-6-16(14)18/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyBOFBNRBDIOURJK-UHFFFAOYSA-N
XLogP2.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine (CID 91914726) is 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine is CC(C)c1nncn1C1CCN(S(=O)(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is BOFBNRBDIOURJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-13(2)17-20-19-12-22(17)15-7-9-21(10-8-15)25(23,24)11-14-5-3-4-6-16(14)18/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 366.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylsulfonyl]-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91914726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).