5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one

C19H25ClFN3O — CID 167496143

IUPAC5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2ccccc2Cl)n(CC2CCC(C)(F)CC2)c1=O
InChIInChI=1S/C19H25ClFN3O/c1-3-24-18(25)23(13-14-8-10-19(2,21)11-9-14)17(22-24)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3
InChIKeyIAXZFSPPEBTCHJ-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.23
Rot. Bonds5

About 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one

5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one (PubChem CID 167496143) has the molecular formula C19H25ClFN3O and a molecular weight of 365.88 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one
PubChem CID167496143
Molecular FormulaC19H25ClFN3O
Molecular Weight365.88 g/mol
Exact Mass365.17
IUPAC Name5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2ccccc2Cl)n(CC2CCC(C)(F)CC2)c1=O
InChIInChI=1S/C19H25ClFN3O/c1-3-24-18(25)23(13-14-8-10-19(2,21)11-9-14)17(22-24)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3
InChIKeyIAXZFSPPEBTCHJ-UHFFFAOYSA-N
XLogP4.23
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one (CID 167496143) is 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one is CCn1nc(Cc2ccccc2Cl)n(CC2CCC(C)(F)CC2)c1=O.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is IAXZFSPPEBTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O/c1-3-24-18(25)23(13-14-8-10-19(2,21)11-9-14)17(22-24)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one?
5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 365.88 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-2-ethyl-4-[(4-fluoro-4-methylcyclohexyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 167496143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).