1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C38H40F3N3 — CID 130319860

IUPAC1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C38H40F3N3/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7/h10-24H,8-9H2,1-7H3
InChIKeyZBAPWZHQGZLVIQ-UHFFFAOYSA-N
MW595.75 g/mol
LogP10.83
Rot. Bonds6

About 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 130319860) has the molecular formula C38H40F3N3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID130319860
Molecular FormulaC38H40F3N3
Molecular Weight595.75 g/mol
Exact Mass595.32
IUPAC Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C38H40F3N3/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7/h10-24H,8-9H2,1-7H3
InChIKeyZBAPWZHQGZLVIQ-UHFFFAOYSA-N
XLogP10.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 130319860) is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is CCCc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.
What is the InChIKey of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is ZBAPWZHQGZLVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N3/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7/h10-24H,8-9H2,1-7H3.
What are the key properties of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 595.75 g/mol, XLogP of 10.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 130319860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).