3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole

C17H17N3O — CID 46996150

IUPAC3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole
SMILESCc1nc(COCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O/c1-14-18-17(13-21-12-15-8-4-2-5-9-15)20(19-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyQHXYIBODHCTFOC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.29
Rot. Bonds5

About 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole

3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole (PubChem CID 46996150) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole
PubChem CID46996150
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole
SMILESCc1nc(COCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O/c1-14-18-17(13-21-12-15-8-4-2-5-9-15)20(19-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyQHXYIBODHCTFOC-UHFFFAOYSA-N
XLogP3.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole (CID 46996150) is 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole is Cc1nc(COCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole?
The InChIKey is QHXYIBODHCTFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-14-18-17(13-21-12-15-8-4-2-5-9-15)20(19-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole?
3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-(phenylmethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 46996150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).