4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

C20H28FN3O — CID 167496131

IUPAC4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2F)n(CCC2CCC(C)(C)CC2)c1=O
InChIInChI=1S/C20H28FN3O/c1-20(2)11-8-15(9-12-20)10-13-24-18(22-23(3)19(24)25)14-16-6-4-5-7-17(16)21/h4-7,15H,8-14H2,1-3H3
InChIKeyNXMWRGDLESUVGX-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.92
Rot. Bonds5

About 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496131) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496131
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2F)n(CCC2CCC(C)(C)CC2)c1=O
InChIInChI=1S/C20H28FN3O/c1-20(2)11-8-15(9-12-20)10-13-24-18(22-23(3)19(24)25)14-16-6-4-5-7-17(16)21/h4-7,15H,8-14H2,1-3H3
InChIKeyNXMWRGDLESUVGX-UHFFFAOYSA-N
XLogP3.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167496131) is 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2ccccc2F)n(CCC2CCC(C)(C)CC2)c1=O.
What is the InChIKey of 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is NXMWRGDLESUVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-20(2)11-8-15(9-12-20)10-13-24-18(22-23(3)19(24)25)14-16-6-4-5-7-17(16)21/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 345.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).