3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole

C23H21N3 — CID 71762540

IUPAC3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C
InChIInChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3
InChIKeyCNJJGPFTJIJTFI-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.47
Rot. Bonds4

About 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole

3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 71762540) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID71762540
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C
InChIInChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3
InChIKeyCNJJGPFTJIJTFI-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 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 71762540) is 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C.
What is the InChIKey of 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is CNJJGPFTJIJTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-ethyl-4-(2-methylphenyl)-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 3-ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 71762540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).