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

C15H16FN5O — CID 50980053

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(C)c1Cc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C15H16FN5O/c1-9-12(10(2)18-17-9)7-14-19-20-15(22)21(14)8-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,22)
InChIKeyRIYOTLLRDJJKKU-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.69
Rot. Bonds4

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

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50980053) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50980053
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(C)c1Cc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C15H16FN5O/c1-9-12(10(2)18-17-9)7-14-19-20-15(22)21(14)8-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,22)
InChIKeyRIYOTLLRDJJKKU-UHFFFAOYSA-N
XLogP1.69
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 56720581
4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
CID 50969320
4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
CID 121012476
N-[(2-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
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1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254
3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
N-[1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]pyrazol-4-yl]-2-(2-fluorophenyl)acetamide
CID 92634677
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 141079792
1-[3-[(2-fluorophenyl)methyl]-2-methylimidazol-4-yl]-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50980053) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1Cc1ccccc1F.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RIYOTLLRDJJKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-9-12(10(2)18-17-9)7-14-19-20-15(22)21(14)8-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,22).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 301.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50980053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).