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

C16H20ClFN4O3S — CID 30864455

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C16H20ClFN4O3S/c1-20-15(11-6-8-21(9-7-11)26(2,24)25)19-22(16(20)23)10-12-13(17)4-3-5-14(12)18/h3-5,11H,6-10H2,1-2H3
InChIKeyKEYXDGIFESWQRX-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.56
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one (PubChem CID 30864455) 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-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
PubChem CID30864455
Molecular FormulaC16H20ClFN4O3S
Molecular Weight402.88 g/mol
Exact Mass402.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C16H20ClFN4O3S/c1-20-15(11-6-8-21(9-7-11)26(2,24)25)19-22(16(20)23)10-12-13(17)4-3-5-14(12)18/h3-5,11H,6-10H2,1-2H3
InChIKeyKEYXDGIFESWQRX-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one (CID 30864455) is 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
The InChIKey is KEYXDGIFESWQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O3S/c1-20-15(11-6-8-21(9-7-11)26(2,24)25)19-22(16(20)23)10-12-13(17)4-3-5-14(12)18/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one?
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-(1-methylsulfonylpiperidin-4-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-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 30864455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).