1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole

C27H21N3O — CID 130289126

IUPAC1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(-c3cccc(-c4ccccc4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O/c1-31-25-17-15-24(16-18-25)30-27(21-11-6-3-7-12-21)28-26(29-30)23-14-8-13-22(19-23)20-9-4-2-5-10-20/h2-19H,1H3
InChIKeyKPHMECFMVRIBQP-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.28
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole

1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole (PubChem CID 130289126) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
PubChem CID130289126
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(-c3cccc(-c4ccccc4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O/c1-31-25-17-15-24(16-18-25)30-27(21-11-6-3-7-12-21)28-26(29-30)23-14-8-13-22(19-23)20-9-4-2-5-10-20/h2-19H,1H3
InChIKeyKPHMECFMVRIBQP-UHFFFAOYSA-N
XLogP6.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole (CID 130289126) is 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole is COc1ccc(-n2nc(-c3cccc(-c4ccccc4)c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole?
The InChIKey is KPHMECFMVRIBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-31-25-17-15-24(16-18-25)30-27(21-11-6-3-7-12-21)28-26(29-30)23-14-8-13-22(19-23)20-9-4-2-5-10-20/h2-19H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole has a molecular weight of 403.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 130289126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).