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

C14H15N5O — CID 158684402

IUPAC2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)[nH]c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C14H15N5O/c1-3-10-6-12(19-14(20)17-9(2)18-19)4-5-13(10)11-7-15-16-8-11/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18,20)
InChIKeyIFNWDQBAZIBEAB-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.82
Rot. Bonds3

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

2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 158684402) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID158684402
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)[nH]c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C14H15N5O/c1-3-10-6-12(19-14(20)17-9(2)18-19)4-5-13(10)11-7-15-16-8-11/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18,20)
InChIKeyIFNWDQBAZIBEAB-UHFFFAOYSA-N
XLogP1.82
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one (CID 158684402) is 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one is CCc1cc(-n2nc(C)[nH]c2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is IFNWDQBAZIBEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-3-10-6-12(19-14(20)17-9(2)18-19)4-5-13(10)11-7-15-16-8-11/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18,20).
What are the key properties of 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one?
2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 269.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 158684402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).