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

C30H27N3 — CID 11441792

IUPAC3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3
InChIKeyZVFQEOPUXVPSLB-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.57
Rot. Bonds4

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

3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 11441792) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID11441792
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3
InChIKeyZVFQEOPUXVPSLB-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 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 11441792) is 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is ZVFQEOPUXVPSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-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 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 11441792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).