3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol

C23H21N3O — CID 71762742

IUPAC3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1C
InChIInChI=1S/C23H21N3O/c1-3-22-24-25-23(26(22)20-10-7-11-21(27)16(20)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15,27H,3H2,1-2H3
InChIKeyWQVLNNMZFIKSFN-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.18
Rot. Bonds4

About 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol

3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol (PubChem CID 71762742) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol
PubChem CID71762742
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1C
InChIInChI=1S/C23H21N3O/c1-3-22-24-25-23(26(22)20-10-7-11-21(27)16(20)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15,27H,3H2,1-2H3
InChIKeyWQVLNNMZFIKSFN-UHFFFAOYSA-N
XLogP5.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol?
The IUPAC name of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol (CID 71762742) is 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol.
What is the SMILES notation for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol?
The canonical SMILES for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1C.
What is the InChIKey of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol?
The InChIKey is WQVLNNMZFIKSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-22-24-25-23(26(22)20-10-7-11-21(27)16(20)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15,27H,3H2,1-2H3.
What are the key properties of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol?
3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol has a molecular weight of 355.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol is sourced from PubChem (CID 71762742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).