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

C16H21FN4O3S — CID 30864422

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C16H21FN4O3S/c1-19-15(13-7-9-20(10-8-13)25(2,23)24)18-21(16(19)22)11-12-3-5-14(17)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyZYHFDXBNYAZWDW-UHFFFAOYSA-N
MW368.43 g/mol
LogP0.91
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one (PubChem CID 30864422) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
PubChem CID30864422
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C16H21FN4O3S/c1-19-15(13-7-9-20(10-8-13)25(2,23)24)18-21(16(19)22)11-12-3-5-14(17)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyZYHFDXBNYAZWDW-UHFFFAOYSA-N
XLogP0.91
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one (CID 30864422) is 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The InChIKey is ZYHFDXBNYAZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-19-15(13-7-9-20(10-8-13)25(2,23)24)18-21(16(19)22)11-12-3-5-14(17)6-4-12/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one has a molecular weight of 368.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 30864422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).