3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one

C17H17N3O2 — CID 18388852

IUPAC3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1n[nH]c(=O)n1Cc1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C17H17N3O2/c1-12-8-9-14(13-6-4-3-5-7-13)10-15(12)11-20-16(21)18-19-17(20)22-2/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyOUUOMTORCJEXGG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.60
Rot. Bonds4

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

3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 18388852) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID18388852
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1n[nH]c(=O)n1Cc1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C17H17N3O2/c1-12-8-9-14(13-6-4-3-5-7-13)10-15(12)11-20-16(21)18-19-17(20)22-2/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyOUUOMTORCJEXGG-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 18388852) is 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1n[nH]c(=O)n1Cc1cc(-c2ccccc2)ccc1C.
What is the InChIKey of 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OUUOMTORCJEXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-8-9-14(13-6-4-3-5-7-13)10-15(12)11-20-16(21)18-19-17(20)22-2/h3-10H,11H2,1-2H3,(H,18,21).
What are the key properties of 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methyl-5-phenylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18388852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).