4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole

C30H27N3 — CID 67378200

IUPAC4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole
SMILESCC(C)(C)c1ccc(-c2nnn(-c3ccc(-c4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H27N3/c1-30(2,3)26-18-14-24(15-19-26)28-29(25-12-8-5-9-13-25)33(32-31-28)27-20-16-23(17-21-27)22-10-6-4-7-11-22/h4-21H,1-3H3
InChIKeyCPMCFPIYIPKYJE-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.57
Rot. Bonds4

About 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole

4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole (PubChem CID 67378200) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole
PubChem CID67378200
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole
SMILESCC(C)(C)c1ccc(-c2nnn(-c3ccc(-c4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H27N3/c1-30(2,3)26-18-14-24(15-19-26)28-29(25-12-8-5-9-13-25)33(32-31-28)27-20-16-23(17-21-27)22-10-6-4-7-11-22/h4-21H,1-3H3
InChIKeyCPMCFPIYIPKYJE-UHFFFAOYSA-N
XLogP7.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole (CID 67378200) is 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole is CC(C)(C)c1ccc(-c2nnn(-c3ccc(-c4ccccc4)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole?
The InChIKey is CPMCFPIYIPKYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3/c1-30(2,3)26-18-14-24(15-19-26)28-29(25-12-8-5-9-13-25)33(32-31-28)27-20-16-23(17-21-27)22-10-6-4-7-11-22/h4-21H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole?
4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole has a molecular weight of 429.57 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole is sourced from PubChem (CID 67378200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).