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

C17H20ClF2N3O — CID 167496106

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCC(F)CC2)c1=O
InChIInChI=1S/C17H20ClF2N3O/c1-22-17(24)23(10-11-5-7-12(19)8-6-11)16(21-22)9-13-14(18)3-2-4-15(13)20/h2-4,11-12H,5-10H2,1H3
InChIKeyXEQBQICBUYGXII-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.49
Rot. Bonds4

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

5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496106) has the molecular formula C17H20ClF2N3O and a molecular weight of 355.82 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496106
Molecular FormulaC17H20ClF2N3O
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCC(F)CC2)c1=O
InChIInChI=1S/C17H20ClF2N3O/c1-22-17(24)23(10-11-5-7-12(19)8-6-11)16(21-22)9-13-14(18)3-2-4-15(13)20/h2-4,11-12H,5-10H2,1H3
InChIKeyXEQBQICBUYGXII-UHFFFAOYSA-N
XLogP3.49
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167496106) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2c(F)cccc2Cl)n(CC2CCC(F)CC2)c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is XEQBQICBUYGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O/c1-22-17(24)23(10-11-5-7-12(19)8-6-11)16(21-22)9-13-14(18)3-2-4-15(13)20/h2-4,11-12H,5-10H2,1H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 355.82 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).