4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

C17H16FN3O2 — CID 3763859

IUPAC4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2/c1-13-19-20(10-11-23-16-8-3-2-4-9-16)17(22)21(13)15-7-5-6-14(18)12-15/h2-9,12H,10-11H2,1H3
InChIKeyYVMKENKMAASOAH-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.56
Rot. Bonds5

About 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3763859) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3763859
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2/c1-13-19-20(10-11-23-16-8-3-2-4-9-16)17(22)21(13)15-7-5-6-14(18)12-15/h2-9,12H,10-11H2,1H3
InChIKeyYVMKENKMAASOAH-UHFFFAOYSA-N
XLogP2.56
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Nefazodone
CID 4449
4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3309492
5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682675
4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705004
4-(3-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3740925
2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 4302383
4-(4-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254622
4-(4-methoxyphenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682674
4-(2,6-difluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708439
4-(2-Fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3849116
2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705000
5-Methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
CID 3380665

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3763859) is 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is Cc1nn(CCOc2ccccc2)c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is YVMKENKMAASOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-13-19-20(10-11-23-16-8-3-2-4-9-16)17(22)21(13)15-7-5-6-14(18)12-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 313.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3763859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).