5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole

C17H17N3O — CID 57158106

IUPAC5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole
SMILESCCOc1cccc(-c2cc(C)cc(-c3ncn[nH]3)c2)c1
InChIInChI=1S/C17H17N3O/c1-3-21-16-6-4-5-13(10-16)14-7-12(2)8-15(9-14)17-18-11-19-20-17/h4-11H,3H2,1-2H3,(H,18,19,20)
InChIKeyAJXXZGSDPLDTBQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.85
Rot. Bonds4

About 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole

5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole (PubChem CID 57158106) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole
PubChem CID57158106
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole
SMILESCCOc1cccc(-c2cc(C)cc(-c3ncn[nH]3)c2)c1
InChIInChI=1S/C17H17N3O/c1-3-21-16-6-4-5-13(10-16)14-7-12(2)8-15(9-14)17-18-11-19-20-17/h4-11H,3H2,1-2H3,(H,18,19,20)
InChIKeyAJXXZGSDPLDTBQ-UHFFFAOYSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole (CID 57158106) is 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole is CCOc1cccc(-c2cc(C)cc(-c3ncn[nH]3)c2)c1.
What is the InChIKey of 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole?
The InChIKey is AJXXZGSDPLDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-21-16-6-4-5-13(10-16)14-7-12(2)8-15(9-14)17-18-11-19-20-17/h4-11H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole?
5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 57158106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).