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

C23H20BrN3 — CID 71762961

IUPAC4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(Br)c1C
InChIInChI=1S/C23H20BrN3/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyZTLYEOJHXYOWEI-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.23
Rot. Bonds4

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

4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 71762961) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID71762961
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC Name4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(Br)c1C
InChIInChI=1S/C23H20BrN3/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyZTLYEOJHXYOWEI-UHFFFAOYSA-N
XLogP6.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 71762961) is 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(Br)c1C.
What is the InChIKey of 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is ZTLYEOJHXYOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3.
What are the key properties of 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 418.34 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylphenyl)-3-ethyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 71762961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).