2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

C17H22ClFN4O — CID 95199392

IUPAC2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCNC2)nn(Cc2c(F)ccc(C)c2Cl)c1=O
InChIInChI=1S/C17H22ClFN4O/c1-3-22-16(12-5-4-8-20-9-12)21-23(17(22)24)10-13-14(19)7-6-11(2)15(13)18/h6-7,12,20H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyKMFMUUFMXNRGMZ-LBPRGKRZSA-N
MW352.84 g/mol
LogP2.68
Rot. Bonds4

About 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95199392) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95199392
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCNC2)nn(Cc2c(F)ccc(C)c2Cl)c1=O
InChIInChI=1S/C17H22ClFN4O/c1-3-22-16(12-5-4-8-20-9-12)21-23(17(22)24)10-13-14(19)7-6-11(2)15(13)18/h6-7,12,20H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyKMFMUUFMXNRGMZ-LBPRGKRZSA-N
XLogP2.68
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-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-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95199392) is 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCNC2)nn(Cc2c(F)ccc(C)c2Cl)c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is KMFMUUFMXNRGMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-3-22-16(12-5-4-8-20-9-12)21-23(17(22)24)10-13-14(19)7-6-11(2)15(13)18/h6-7,12,20H,3-5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 352.84 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).