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

C18H23ClFN3O — CID 167496098

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCCC2)c1=O
InChIInChI=1S/C18H23ClFN3O/c1-22-18(24)23(12-13-7-4-2-3-5-8-13)17(21-22)11-14-15(19)9-6-10-16(14)20/h6,9-10,13H,2-5,7-8,11-12H2,1H3
InChIKeyQLHWUYDBYAREPW-UHFFFAOYSA-N
MW351.85 g/mol
LogP3.94
Rot. Bonds4

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

5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496098) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID167496098
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCCC2)c1=O
InChIInChI=1S/C18H23ClFN3O/c1-22-18(24)23(12-13-7-4-2-3-5-8-13)17(21-22)11-14-15(19)9-6-10-16(14)20/h6,9-10,13H,2-5,7-8,11-12H2,1H3
InChIKeyQLHWUYDBYAREPW-UHFFFAOYSA-N
XLogP3.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.94
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-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one (CID 167496098) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCCC2)c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QLHWUYDBYAREPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-22-18(24)23(12-13-7-4-2-3-5-8-13)17(21-22)11-14-15(19)9-6-10-16(14)20/h6,9-10,13H,2-5,7-8,11-12H2,1H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 351.85 g/mol, XLogP of 3.94, 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-(cycloheptylmethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).