2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

C17H17N3O2 — CID 3418247

IUPAC2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O2/c1-13-18-19(2)17(21)20(13)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyHZILGUIBBYRZFZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.46
Rot. Bonds4

About 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 3418247) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
PubChem CID3418247
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O2/c1-13-18-19(2)17(21)20(13)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyHZILGUIBBYRZFZ-UHFFFAOYSA-N
XLogP2.46
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (CID 3418247) is 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is HZILGUIBBYRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-13-18-19(2)17(21)20(13)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 295.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3418247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).