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

C17H17N3O2 — CID 90023296

IUPAC4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1Oc1ccc(-n2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-3-13-6-4-5-7-16(13)22-15-10-8-14(9-11-15)20-12(2)18-19-17(20)21/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyYGXKHVQVHCHPMB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds4

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

4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 90023296) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID90023296
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1Oc1ccc(-n2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-3-13-6-4-5-7-16(13)22-15-10-8-14(9-11-15)20-12(2)18-19-17(20)21/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyYGXKHVQVHCHPMB-UHFFFAOYSA-N
XLogP3.22
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 90023296) is 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is CCc1ccccc1Oc1ccc(-n2c(C)n[nH]c2=O)cc1.
What is the InChIKey of 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YGXKHVQVHCHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-13-6-4-5-7-16(13)22-15-10-8-14(9-11-15)20-12(2)18-19-17(20)21/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90023296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).