2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

C16H20ClFN4O3S — CID 30864564

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C16H20ClFN4O3S/c1-20-15(11-5-4-8-21(9-11)26(2,24)25)19-22(16(20)23)10-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFGAQYBCPGAEXAM-LLVKDONJSA-N
MW402.88 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 30864564) has the molecular formula C16H20ClFN4O3S and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID30864564
Molecular FormulaC16H20ClFN4O3S
Molecular Weight402.88 g/mol
Exact Mass402.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C16H20ClFN4O3S/c1-20-15(11-5-4-8-21(9-11)26(2,24)25)19-22(16(20)23)10-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFGAQYBCPGAEXAM-LLVKDONJSA-N
XLogP1.56
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 30864564) is 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is FGAQYBCPGAEXAM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClFN4O3S/c1-20-15(11-5-4-8-21(9-11)26(2,24)25)19-22(16(20)23)10-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 402.88 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 30864564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).