2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole

C24H20Cl3N7O — CID 25149251

IUPAC2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)o1
InChIInChI=1S/C24H20Cl3N7O/c1-24(2,3)23-31-30-22(35-23)20-17(11-33-13-28-12-29-33)21(14-4-6-15(25)7-5-14)34(32-20)19-9-8-16(26)10-18(19)27/h4-10,12-13H,11H2,1-3H3
InChIKeyVQVCYPKTNBWXJE-UHFFFAOYSA-N
MW528.83 g/mol
LogP6.49
Rot. Bonds5

About 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole

2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 25149251) has the molecular formula C24H20Cl3N7O and a molecular weight of 528.83 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID25149251
Molecular FormulaC24H20Cl3N7O
Molecular Weight528.83 g/mol
Exact Mass527.08
IUPAC Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)o1
InChIInChI=1S/C24H20Cl3N7O/c1-24(2,3)23-31-30-22(35-23)20-17(11-33-13-28-12-29-33)21(14-4-6-15(25)7-5-14)34(32-20)19-9-8-16(26)10-18(19)27/h4-10,12-13H,11H2,1-3H3
InChIKeyVQVCYPKTNBWXJE-UHFFFAOYSA-N
XLogP6.49
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole 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 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole (CID 25149251) is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)o1.
What is the InChIKey of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is VQVCYPKTNBWXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3N7O/c1-24(2,3)23-31-30-22(35-23)20-17(11-33-13-28-12-29-33)21(14-4-6-15(25)7-5-14)34(32-20)19-9-8-16(26)10-18(19)27/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 528.83 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 25149251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).