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

C21H21N5O — CID 138620956

IUPAC4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3ccccc3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N5O/c1-3-17-11-19(9-10-20(17)18-12-22-23-13-18)26-21(27)25(15(2)24-26)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyFAQFTNNZMOADOP-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.34
Rot. Bonds5

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

4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 138620956) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID138620956
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3ccccc3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N5O/c1-3-17-11-19(9-10-20(17)18-12-22-23-13-18)26-21(27)25(15(2)24-26)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyFAQFTNNZMOADOP-UHFFFAOYSA-N
XLogP3.34
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one (CID 138620956) is 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one is CCc1cc(-n2nc(C)n(Cc3ccccc3)c2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is FAQFTNNZMOADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-17-11-19(9-10-20(17)18-12-22-23-13-18)26-21(27)25(15(2)24-26)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,23).
What are the key properties of 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one?
4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 359.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 138620956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).