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

C14H14FN5O — CID 50965821

IUPAC3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)n1
InChIInChI=1S/C14H14FN5O/c1-2-19-8-7-12(18-19)13-16-17-14(21)20(13)9-10-5-3-4-6-11(10)15/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyULHRXIBJTVHDSA-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.64
Rot. Bonds4

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

3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50965821) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50965821
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)n1
InChIInChI=1S/C14H14FN5O/c1-2-19-8-7-12(18-19)13-16-17-14(21)20(13)9-10-5-3-4-6-11(10)15/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyULHRXIBJTVHDSA-UHFFFAOYSA-N
XLogP1.64
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50965821) is 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is CCn1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)n1.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ULHRXIBJTVHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-2-19-8-7-12(18-19)13-16-17-14(21)20(13)9-10-5-3-4-6-11(10)15/h3-8H,2,9H2,1H3,(H,17,21).
What are the key properties of 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 287.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50965821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).