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

C17H20FN5O — CID 50961066

IUPAC4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2CCc2ccccc2F)c(C)c1C
InChIInChI=1S/C17H20FN5O/c1-11-12(2)21-23(13(11)3)10-16-19-20-17(24)22(16)9-8-14-6-4-5-7-15(14)18/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyGPXJSSAWTKBTBX-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.12
Rot. Bonds5

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

4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50961066) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50961066
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2CCc2ccccc2F)c(C)c1C
InChIInChI=1S/C17H20FN5O/c1-11-12(2)21-23(13(11)3)10-16-19-20-17(24)22(16)9-8-14-6-4-5-7-15(14)18/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyGPXJSSAWTKBTBX-UHFFFAOYSA-N
XLogP2.12
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50961066) is 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is Cc1nn(Cc2n[nH]c(=O)n2CCc2ccccc2F)c(C)c1C.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GPXJSSAWTKBTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-11-12(2)21-23(13(11)3)10-16-19-20-17(24)22(16)9-8-14-6-4-5-7-15(14)18/h4-7H,8-10H2,1-3H3,(H,20,24).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 329.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50961066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).