4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

C23H21N3 — CID 50994829

IUPAC4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-3-18-9-7-8-12-22(18)26-17(2)24-25-23(26)21-15-13-20(14-16-21)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3
InChIKeyBUEWEWWZCTWFQJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.47
Rot. Bonds4

About 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50994829) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50994829
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21N3/c1-3-18-9-7-8-12-22(18)26-17(2)24-25-23(26)21-15-13-20(14-16-21)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3
InChIKeyBUEWEWWZCTWFQJ-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 50994829) is 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is CCc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is BUEWEWWZCTWFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-3-18-9-7-8-12-22(18)26-17(2)24-25-23(26)21-15-13-20(14-16-21)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3.
What are the key properties of 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 339.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50994829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).